Acta Crystallographica Section E: Crystallographic Communications最新文献_第6页

Crystal structure of tris(2-methyl-1H-imidazol-3-ium) benzene-1,3,5-tricarboxylate 三-（2-甲基- 1h -咪唑-3-ium）苯-1,3,5-三羧酸酯的晶体结构。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI: 10.1107/S2056989025004748

Weronika Łukaszczyk , Allegra Lohse , Julia Leibing , Sudem Yildizbas , Irwana Rizvanovic , Simone Techert , Jose de Jesus Velazquez-Garcia

{"title":"Crystal structure of tris(2-methyl-1H-imidazol-3-ium) benzene-1,3,5-tricarboxylate","authors":"Weronika Łukaszczyk , Allegra Lohse , Julia Leibing , Sudem Yildizbas , Irwana Rizvanovic , Simone Techert , Jose de Jesus Velazquez-Garcia","doi":"10.1107/S2056989025004748","DOIUrl":"10.1107/S2056989025004748","url":null,"abstract":"<div><div>The structure of a 2-methyl-1<em>H</em>-imidazol-3-ium-trimesate compound was determined by single-crystal X-ray diffraction. The compound is mixture of protonated and deprotonated molecules.</div></div><div><div>The structure of the title salt, 3C<sub>4</sub>H<sub>7</sub>N<sub>2</sub><sup>+</sup>·C<sub>9</sub>H<sub>3</sub>O<sub>6</sub><sup>3−</sup> (<strong>1</strong>), is reported. The compound is formed with three 2-methylimidazolium cations and a fully deprotonated trimesic acid. The structure is disordered over two orientations, which were refined using a split model (90.99: 9.01occupancy ratio). Analysis of bond distances and angles reveals the differences and similarities between compound <strong>1</strong> and the previously published 2-methyl-1<em>H</em>-imidazol-3-ium 3,5-dicarboxybenzoate structure [Baletska <em>et al.</em>, (2023<span><span>#</span></span>). <em>Acta Cryst.</em> E<strong>79</strong>, 1088–1092] and tris(2-methyl-1<em>H</em>- imidazol-3-ium) 5-carboxybenzene-1,3-dicarboxylate 3,5-dicarboxybenzoate [Asprilla-Herrera <em>et al.</em> (2025<span><span>#</span></span>). <em>Acta Cryst.</em> E<strong>81</strong>, 303–309], as well as the neutral counterparts of the ions [Tothadi <em>et al.</em> (2020<span><span>#</span></span>). <em>ACS Appl. Mater. Interfaces</em>, <strong>12</strong>, 15588–15594; Hachuła <em>et al.</em> (2010<span><span>#</span></span>). <em>J. Chem. Crystallogr.</em><strong>40</strong>, 201–206]. The crystal packing analysis reveals the formation of hydrogen-bonded two-dimensional networks perpendicular to the [111] vector, where neighbouring planes interact <em>via</em> extensive π–π stacking.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 573-581"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590237","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular and crystal structure of 2,5-bis[(4-fluorophenyl)iminomethyl]furan 2,5-二-[（4-氟-苯基）亚甲基]呋喃的分子和晶体结构。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI: 10.1107/S2056989025005006

Moira K. Lauer , Gary J. Balaich , Scott T. Iacono , Nathan J. Weeks

{"title":"Molecular and crystal structure of 2,5-bis[(4-fluorophenyl)iminomethyl]furan","authors":"Moira K. Lauer , Gary J. Balaich , Scott T. Iacono , Nathan J. Weeks","doi":"10.1107/S2056989025005006","DOIUrl":"10.1107/S2056989025005006","url":null,"abstract":"<div><div>In the reported crystal structure, the central furan ring lies on a twofold rotation axis in space group <em>C</em>2/<em>c</em> with the furan ring and imine groups of adjacent molecules participating in C—H⋯N interactions to give furan-ring-centered hydrogen-bonded chains extending along [010].</div></div><div><div>The title furan bis(imine) compound, 2,5-bis[(4-fluorophenyl)iminomethyl]furan, C<sub>18</sub>H<sub>12</sub>F<sub>2</sub>N<sub>2</sub>O, was synthesized by condensation of 2,5-furandicarboxaldehyde with two equivalents of 4-fluoroaniline. The molecular structure consists of a central furan ring symmetrically bound to nearly coplanar iminomethyl groups with N-bonded 4-fluorophenyl rings that are significantly tipped out of the plane of the furan ring. In the crystal structure, the furan ring lies on a twofold rotation axis in space group <em>C</em>2/<em>c</em> with the furan ring and imine groups of adjacent molecules participating in C—H⋯N interactions to give furan-ring-centered hydrogen-bonded chains extending along [010]. Further cohesion of the crystal structure is achieved by participation of the peripheral 4-fluorophenyl rings in C—H⋯F hydrogen bonding and edge-to-face C—H⋯π interactions, resulting in a tri-periodic network. The resulting supramolecular chains formed by C—H⋯F hydrogen bonding extend in a direction parallel to [101].</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 623-626"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione 化合物5-乙基-4-[（4-茂硝基-苄基）氨基]-2,4-二氢- 3h -1,2,4-三唑-3-硫酮的x射线结构观察和计算分析。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI: 10.1107/S2056989025004852

Syed Nizamuddin , T. N. Mahadeva Prasad , N. R. Sreenatha , C. L. Sharath , B. N. Lakshminarayana , K. A. Vishnumurthy

{"title":"X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione","authors":"Syed Nizamuddin , T. N. Mahadeva Prasad , N. R. Sreenatha , C. L. Sharath , B. N. Lakshminarayana , K. A. Vishnumurthy","doi":"10.1107/S2056989025004852","DOIUrl":"10.1107/S2056989025004852","url":null,"abstract":"<div><div>The molecule of the title compound adopts a non-planar geometry. A significant feature is the puckered six-membered morpholine ring, which adopts a chair conformation. In the crystal, molecules are linked through intermolecular N—H⋯S hydrogen bonds, forming inversion-related dimers with an <em>R</em><sup>2</sup><sub>2</sub>(8) ring motif.</div></div><div><div>The title compound, C<sub>15</sub>H<sub>19</sub>N<sub>5</sub>OS, crystallizes in the monoclinic crystal system, space group <em>P</em>2<sub>1</sub>/<em>c</em>. The molecule adopts a non-planar geometry. A significant feature of the structure is the puckered six-membered morpholine ring, which adopts a chair conformation. In the crystal, molecules are linked through intermolecular N—H⋯S hydrogen bonds, forming inversion-related dimers with an <em>R</em><sup>2</sup><sub>2</sub>(8) ring motif. A Hirshfeld surface analysis was undertaken to quantify the intermolecular interactions that influence the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 565-568"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, crystal structure and Hirshfeld surface analysis of bis[2-amino-5-(ethylsulfanyl)-1,3,4-thiadiazol-3-ium] bis(perchlorato-κO)bis(picolinato-κ2N,O)copper(II) 双-[2-氨基-5-（乙基磺基）-1,3,4-硫-重氮-3-ium]双-（高氯酸-κO）双-（picolinato-κ 2n，O）铜（II）的合成、晶体结构和Hirshfeld表面分析

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI: 10.1107/S2056989025004992

Gulnaz Khojabaeva , Batirbay Torambetov , Rajesh G. Gonnade , Zamira Uzakbergenova , Abdusamat Rasulov , Shakhnoza Kadirova

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of bis[2-amino-5-(ethylsulfanyl)-1,3,4-thiadiazol-3-ium] bis(perchlorato-κO)bis(picolinato-κ2N,O)copper(II)","authors":"Gulnaz Khojabaeva , Batirbay Torambetov , Rajesh G. Gonnade , Zamira Uzakbergenova , Abdusamat Rasulov , Shakhnoza Kadirova","doi":"10.1107/S2056989025004992","DOIUrl":"10.1107/S2056989025004992","url":null,"abstract":"<div><div>The title copper(II) complex exhibits a distorted octahedral geometry in which the Cu<sup>II</sup> cation is coordinated by the bidentate picolinate and monodentate perchlorate ligands. The crystal structure features a unique outer-sphere protonated thiadiazole cation interacting <em>via</em> hydrogen bonds. Hirshfeld surface analysis underscores the dominant role of O⋯H/H⋯O interactions in the crystal packing.</div></div><div><div>In the title coordination complex, (C<sub>4</sub>H<sub>8</sub>N<sub>3</sub>S<sub>2</sub>)<sub>2</sub>[Cu(C<sub>6</sub>H<sub>4</sub>NO<sub>2</sub>)<sub>2</sub>(ClO<sub>4</sub>)<sub>2</sub>], the Cu<sup>II</sup> center exhibits a distorted octahedral geometry with an equatorial plane formed by two bidentate picolinato ligands and axial coordination from two perchlorate anions, consistent with a Jahn–Teller distortion. The crystal structure is further consolidated by a network of hydrogen bonds involving the thiadiazole-based cations, which reside in the outer coordination sphere in a unique protonated state. Hirshfeld surface analysis reveals that O⋯H/H⋯O contacts dominate the intermolecular interactions, contributing significantly to the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 613-617"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure and Hirshfeld surface analyses, crystal voids, interaction energy calculations and energy frameworks of (E)-2-[(pyren-1-ylmethylidene)amino]ethanol (E)-2-[（芘-1-基甲基）氨基]-乙醇的晶体结构和赫希菲尔德表面分析、晶体空洞、相互作用能计算和能量框架。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI: 10.1107/S2056989025004451

Naser E. Eltayeb , Tuncer Hökelek , Jamal Lasri

{"title":"Crystal structure and Hirshfeld surface analyses, crystal voids, interaction energy calculations and energy frameworks of (E)-2-[(pyren-1-ylmethylidene)amino]ethanol","authors":"Naser E. Eltayeb , Tuncer Hökelek , Jamal Lasri","doi":"10.1107/S2056989025004451","DOIUrl":"10.1107/S2056989025004451","url":null,"abstract":"<div><div>The title compound contains a pyrene ring system consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O—H⋯N hydrogen bonds link the molecules into infinite chains along the <em>c</em>- axis direction. π–π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture.</div></div><div><div>The title compound, C<sub>19</sub>H<sub>15</sub>NO, contains a pyrene ring system, consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O—H⋯N hydrogen bonds link the molecules into infinite chains along the <em>c</em>-axis direction. π–π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (56.4%), H⋯C/C⋯H (16.6%) and C⋯C (15.8%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 76.07 Å<sup>3</sup> and 5.79%, showing that there is no large cavity in the crystal packing. An evaluation of the electrostatic, dispersion and total energy frameworks indicates that the dispersion energy contribution is dominant while hydrogen bonding, π⋯π and van der Waals interactions are the dominant interactions in the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 595-599"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure and Hirshfeld surface analysis of 1-[2-(2-chloroethoxy)ethyl]-2-methyl-4-nitro-1H-imidazole 1-[2-（2-氯-氧）- eth-yl]-2-甲基-4-硝基- 1h -咪唑的晶体结构和Hirshfeld表面分析。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI: 10.1107/S2056989025005493

Thaluru M. Mohan Kumar , Papegowda Bhavya , Besagarahally L. Bhaskar , Holehundi J. Shankara Prasad , Hemmige S. Yathirajan , Sean Parkin

{"title":"Crystal structure and Hirshfeld surface analysis of 1-[2-(2-chloroethoxy)ethyl]-2-methyl-4-nitro-1H-imidazole","authors":"Thaluru M. Mohan Kumar , Papegowda Bhavya , Besagarahally L. Bhaskar , Holehundi J. Shankara Prasad , Hemmige S. Yathirajan , Sean Parkin","doi":"10.1107/S2056989025005493","DOIUrl":"10.1107/S2056989025005493","url":null,"abstract":"<div><div>The crystal structure and a Hirshfeld surface analysis of 1-[2-(2-chloroethoxy)ethyl]-2-methyl-4-nitro-1<em>H</em>-imidazole are presented.</div></div><div><div>Imidazoles are a widely studied class of heterocyclic compounds with significant biological and pharmacological relevance, including applications as fungicides, herbicides, and therapeutic agents. The title compound, C<sub>8</sub>H<sub>12</sub>ClN<sub>3</sub>O<sub>3</sub> (<strong>I</strong>), is a structural analogue and impurity of the anti-protozoal drug metronidazole, making it valuable for mechanistic and drug development studies. Here, we report its crystal structure and Hirshfeld surface analysis. Crystals of <strong>I</strong> are triclinic, space-group type <em>P</em>1, with two independent molecules (<em>A</em> and <em>B</em>) in the asymmetric unit, each exhibiting chloroethoxyethyl chain disorder over two conformations. Both molecules have essentially planar methyl-nitro-1<em>H</em>-imidazole cores, with conformational variation arising from the side chains. The structure lacks conventional hydrogen bonds but features several weak C—H⋯O, C—H⋯N, and C—H⋯Cl interactions, connecting molecules into dimers and layers parallel to the <em>ac</em>-plane. Hirshfeld surface analysis reveals that the molecular environments of <em>A</em> and <em>B</em> are similar and dominated by contacts involving hydrogen.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 646-649"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure and Hirshfeld surface analysis of 5,5-difluoro-10-[5-(trimethylsilyl)furan-2-yl]-5H-4λ4,5λ4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinine 5,5-二氟-10-[5-（三甲基硅基）呋喃-2-基]- 5h -4 - λ4,5 - λ4-二吡咯-[1,2-c:2′，1′-f][1,3,2]二氮杂硼的晶体结构和Hirshfeld表面分析。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI: 10.1107/S2056989025004888

Dmitriy M. Shchevnikov , Alexandra G. Kutasevich , Victor N. Khrustalev , Narmina A. Guliyeva , Khudayar I. Hasanov , Mehmet Akkurt , Gizachew Mulugeta Manahelohe

{"title":"Crystal structure and Hirshfeld surface analysis of 5,5-difluoro-10-[5-(trimethylsilyl)furan-2-yl]-5H-4λ4,5λ4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinine","authors":"Dmitriy M. Shchevnikov , Alexandra G. Kutasevich , Victor N. Khrustalev , Narmina A. Guliyeva , Khudayar I. Hasanov , Mehmet Akkurt , Gizachew Mulugeta Manahelohe","doi":"10.1107/S2056989025004888","DOIUrl":"10.1107/S2056989025004888","url":null,"abstract":"<div><div>In the title compound, C<sub>16</sub>H<sub>17</sub>BF<sub>2</sub>N<sub>2</sub>OSi, the molecular conformation is stabilized by an intramolecular C—H⋯O hydrogen bond. In the crystal, molecules are connected by C—H⋯π and π–π interactions, forming ribbons along the <em>a</em>-axis direction.</div></div><div><div>In the title compound, C<sub>16</sub>H<sub>17</sub>BF<sub>2</sub>N<sub>2</sub>OSi, the molecular conformation is consolidated by an intramolecular C—H⋯O hydrogen bond, forming an <em>S</em>(6) motif. In the crystal, pairs of molecules are connected by C—H⋯π and π–π interactions [centroid-to-centroid distance = 3.6155 (8) Å] between the furan rings. These dimers are linked by π–π interactions [centroid-to-centroid distance = 3.4041 (9) Å] between similar five-membered rings of the twelve-membered ring system, forming ribbons along the <em>a</em>-axis direction. As a result, the van der Waals interactions between the ribbons provide crystal cohesion. Hirshfeld surface analysis indicates that H⋯H (48.6%), F⋯H/H⋯F (19.8%) and C⋯H/H⋯C (19.0%) interactions make the most significant contributions to the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 582-586"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structures and Hirshfeld surface analyses of diphenylmethyl 2-(3,5-dimethoxyphenyl)acetate and diphenylmethyl 2-(3,4,5-trimethoxyphenyl)acetate 二苯基甲基2-（3,5-二甲基-氧-苯基）乙酸酯和二苯基甲基2-（3,4,5-三甲基-氧-苯基）乙酸酯的晶体结构和Hirshfeld表面分析。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI: 10.1107/S2056989025004943

Manivel Kavitha , Chandiran Jayakodi , Ganesan Meenambigai , Sekar Janarthanan , Srinivasan Pazhamalai , Sivashanmugam Selvanayagam

{"title":"Crystal structures and Hirshfeld surface analyses of diphenylmethyl 2-(3,5-dimethoxyphenyl)acetate and diphenylmethyl 2-(3,4,5-trimethoxyphenyl)acetate","authors":"Manivel Kavitha , Chandiran Jayakodi , Ganesan Meenambigai , Sekar Janarthanan , Srinivasan Pazhamalai , Sivashanmugam Selvanayagam","doi":"10.1107/S2056989025004943","DOIUrl":"10.1107/S2056989025004943","url":null,"abstract":"<div><div>The title compounds, C<sub>23</sub>H<sub>22</sub>O<sub>4</sub>, (I), and C<sub>24</sub>H<sub>24</sub>O<sub>5</sub>, (II), differ in the presence of a methoxy atom instead of a hydrogen atom between two methoxy groups at the phenyl ring, which greatly affects the molecular conformations and the symmetries of the crystals.</div></div><div><div>The title compounds, C<sub>23</sub>H<sub>22</sub>O<sub>4</sub>, (I), and C<sub>24</sub>H<sub>24</sub>O<sub>5</sub>, (II), differ in the presence of a methoxy group instead of a hydrogen atom between two methoxy groups attached to the phenyl ring of the phenyl acetate moiety, which affects not only the symmetry and number of formula units [triclinic, <em>P</em>1, <em>Z</em> = 2 for (I); monoclinic, <em>P</em>2<sub>1</sub>/<em>n</em>, <em>Z</em> = 4 for (II)], but also the molecular conformations. An overlay of the two molecular structures reveals a large root-mean-square-deviation of 2.4 Å. Intra and intermolecular C—H⋯O hydrogen bonds are responsible for the consolidation of the molecular conformations and the crystal packing of both structures. Their intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute most to the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 618-622"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure and Hirshfeld surface analysis of chlorido(2,6-dimethylphenyl isocyanide)[N′-(2,6-dimethylphenyl)-N-(pyridin-2-yl)carbamimidoyl]platinum(II) 氯-（2,6-二甲基苯基异氰化物）[N'-（2,6-二甲基苯基）-N-（吡啶-2-基）氨基咪唑基]铂的晶体结构和Hirshfeld表面分析。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI: 10.1107/S2056989025005079

Olga V. Repina , Elena Yu. Nevskaya , Ilya S. Kritchenkov , Victor N. Khrustalev , Alexander S. Novikov , Alexander G. Tskhovrebov , Namiq Q. Shikhaliyev , Aytan A. Niyazova , Mehmet Akkurt , Ajaya Bhattarai

{"title":"Crystal structure and Hirshfeld surface analysis of chlorido(2,6-dimethylphenyl isocyanide)[N′-(2,6-dimethylphenyl)-N-(pyridin-2-yl)carbamimidoyl]platinum(II)","authors":"Olga V. Repina , Elena Yu. Nevskaya , Ilya S. Kritchenkov , Victor N. Khrustalev , Alexander S. Novikov , Alexander G. Tskhovrebov , Namiq Q. Shikhaliyev , Aytan A. Niyazova , Mehmet Akkurt , Ajaya Bhattarai","doi":"10.1107/S2056989025005079","DOIUrl":"10.1107/S2056989025005079","url":null,"abstract":"<div><div>The coordination geometry around the platinum atom is square-planar. In the crystal, dimers with <em>R</em><sup>2</sup><sub>2</sub>(8) motifs, formed by pairs of N—H⋯N hydrogen bonds, are connect to each other through pairs of weak C—H⋯Cl interactions, forming a <em>R</em><sup>2</sup><sub>2</sub>(16) motif and creating parallel ribbons along the [011] axis direction. The molecular pairs are connected by C—H⋯π and π–π interactions, forming parallel ribbons along the <em>b</em>-axis direction.</div></div><div><div>In the title compound, [Pt(C<sub>14</sub>H<sub>14</sub>N<sub>3</sub>)Cl(C<sub>9</sub>H<sub>9</sub>N)], the platinum atom has a square-planar geometry. In the crystal, dimers with <em>R</em><sup>2</sup><sub>2</sub>(8) motifs are formed by pairs of N—H⋯N hydrogen bonds. They are connected to each other through pairs of weak C—H⋯Cl interactions, forming a <em>R</em><sup>2</sup><sub>2</sub>(16) motif, creating parallel ribbons along the [011] axis. The molecular pairs are also linked by C—H⋯π and by π–π interactions, the shortest centroid-centroid distance [3.513 (2) Å] being observed between pyridyl rings. These weak interactions form parallel ribbons along the [010] axis. The resulting three-dimensional network ensures the cohesion of the crystal structure. Hirshfeld two-dimensional fingerprint plots revealed that the most significant interactions are H⋯H (58.0%), C⋯H/H⋯C (17.9%), Cl⋯H/H⋯Cl (10.7%), N⋯H/H⋯N (6.9%), C⋯C (2.9%), Pt⋯H/H⋯Pt (2.6%), and N⋯C/C⋯N (1.1%) contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 587-590"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590235","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure and supramolecular features of bis{ethyl 2-[1-methyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetate}trinitratolanthanum(III) 双-{乙基2-[1-甲基-3-（吡啶-2-基）- 1h -1,2,4-三唑-5-基]乙酸}-三硝基镧（III）的晶体结构和超分子特征

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI: 10.1107/S2056989025005419

Valeriia Halushchenko , Oleksandr Korovin , Natalya Rusakova , Viktoriya Dyakonenko , Dmytro Khomenko , Rostyslav Lampeka , Serhii Smola

{"title":"Crystal structure and supramolecular features of bis{ethyl 2-[1-methyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetate}trinitratolanthanum(III)","authors":"Valeriia Halushchenko , Oleksandr Korovin , Natalya Rusakova , Viktoriya Dyakonenko , Dmytro Khomenko , Rostyslav Lampeka , Serhii Smola","doi":"10.1107/S2056989025005419","DOIUrl":"10.1107/S2056989025005419","url":null,"abstract":"<div><div>The crystal structure of a mononuclear 12-coordinate lanthanum(III) complex with a pyridinyl-1,2,4-triazole derivative is reported and discussed.</div></div><div><div>The title lanthanum(III) complex, [La(Et-MPTA)<sub>2</sub>(NO<sub>3</sub>)<sub>3</sub>] {where Et-MPTA is ethyl 2-[1-methyl-3-(pyridin-2-yl)-1<em>H</em>-1,2,4-triazol-5-yl]acetate} or [La(C<sub>24</sub>H<sub>28</sub>N<sub>8</sub>O<sub>4</sub>)(NO<sub>3</sub>)<sub>3</sub>], crystallizes in the monoclinic space group <em>C</em>2/<em>c</em> (No. 15). The lanthanum atom is twelve-coordinate, bonded to two oxygen atoms from carboxylate groups, four nitrogen atoms from two pyridinyl-1,2,4-triazole ligands, and six oxygen atoms of three NO<sub>3</sub><sup>−</sup> anions. The coordination geometry around the lanthanum atom can be described as a distorted icosahedron. Supramolecular features include π-stacking interactions between pyridyl and triazole rings and weak intermolecular N—O⋯C interactions, which lead to the formation of layers parallel to the (101) plane.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 632-635"},"PeriodicalIF":0.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0