{"title":"(2-Amino-ethan-1-aminium-κ<i>N</i> <sup>2</sup>)tri-chlorido-zinc(II).","authors":"Aboubacar Diop, Daouda Ndoye, Paul Tinnemans, Ennio Zangrando, Cheikh Abdoul Khadir Diop","doi":"10.1107/S2414314625007710","DOIUrl":"10.1107/S2414314625007710","url":null,"abstract":"<p><p>The mononuclear zwitterionic Zn<sup>II</sup> complex, [ZnCl<sub>3</sub>(C<sub>2</sub>H<sub>9</sub>N<sub>2</sub>)], contains a monodentate 2-ammonio-ethyl-amine moiety and three chloride anions coordinating to the central zinc atom in form of a distorted tetra-hedron. The molecular packing shows amine and ammonium groups inter-acting through hydrogen-bonding inter-actions with chlorine atoms of symmetry-related complexes to form a supra-molecular framework structure.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 9","pages":"x250771"},"PeriodicalIF":0.0,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12498028/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145245930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
IUCrDataPub Date : 2025-09-05eCollection Date: 2025-09-01DOI: 10.1107/S2414314625007758
Adesola A Adeleke, Sizwe J Zamisa, Bernard Omondi
{"title":"10-(4-Chloro-phen-yl)-4-[(4-fluoro-phen-yl)amino]-5-phenyl-5,8,9,10-tetra-hydro-pyrimido[4,5-<i>b</i>]quin-olin-6(7<i>H</i>)-one.","authors":"Adesola A Adeleke, Sizwe J Zamisa, Bernard Omondi","doi":"10.1107/S2414314625007758","DOIUrl":"10.1107/S2414314625007758","url":null,"abstract":"<p><p>The title compound, C<sub>29</sub>H<sub>22</sub>ClFN<sub>4</sub>O, crystallizes with one mol-ecule in the asymmetric unit. The pyrimidinyl and anilinyl moieties subtend a dihedral angle = 36.65 (5)°, while the di-hydro-pyridine and phenyl rings are approximately orthogonal [dihedral angles = 81.65 (7) and 89.95 (7)°]. The crystal packing reveals alternating C-H⋯π and C-F⋯π inter-actions forming corrugated two-dimensional sheets along the <i>ac</i> plane, which are further linked into a three-dimensional network through N-H⋯O and C-H⋯O hydrogen bonds and Cl⋯Cl inter-actions.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 9","pages":"x250775"},"PeriodicalIF":0.0,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12498024/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145246080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
IUCrDataPub Date : 2025-08-01DOI: 10.1107/S2414314625006558
Benjamin Dassonneville , Heiner Detert , Dieter Schollmeyer
{"title":"tert-Butyl 5-{2-[2-(N-ethynyl-4-methylbenzenesulfonamido)phenyl]ethynyl}furan-2-carboxylate","authors":"Benjamin Dassonneville , Heiner Detert , Dieter Schollmeyer","doi":"10.1107/S2414314625006558","DOIUrl":"10.1107/S2414314625006558","url":null,"abstract":"<div><div>In the title molecule, two essentially planar and nearly parallel branches are connected to the aniline unit and the angle between the alkynes amounts to 26 (4)°. Weak intramolecular aromatic π–π stacking occurs.</div></div><div><div>The crystal structure of an <em>o</em>,<em>N</em>-dialkynyltosylaniline, C<sub>26</sub>H<sub>23</sub>NO<sub>5</sub>S, is presented. Two essentially planar and nearly parallel branches are connected to the aniline unit and the angle between the alkynes amounts to 26 (4)°. Weak intramolecular aromatic π–π stacking occurs.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (375KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017018","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}
IUCrDataPub Date : 2025-08-01DOI: 10.1107/S2414314625007473
Lily Samson , Lydia Banwart , Sajan Silwal , Marcus R. Bond
{"title":"5-Methyl-2-nitroaniline","authors":"Lily Samson , Lydia Banwart , Sajan Silwal , Marcus R. Bond","doi":"10.1107/S2414314625007473","DOIUrl":"10.1107/S2414314625007473","url":null,"abstract":"<div><div>The short C—NH<sub>2</sub> bond length of 1.3469 (12) Å in the title molecule is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along <em>a</em> to complete the structure.</div></div><div><div>The bond lengths and angles within the title molecule, C<sub>7</sub>H<sub>8</sub>N<sub>2</sub>O<sub>2</sub>, conform to average values for other 5-substituted-2-nitroanilines, and with those calculated by a DFT geometry optimization. The short C—NH<sub>2</sub> bond length of 1.3469 (12) Å is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along <em>a</em> to complete the structure.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (254KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017031","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}
IUCrDataPub Date : 2025-08-01DOI: 10.1107/S2414314625007114
Hans Reuter
{"title":"Di-μ-hydroxido-bis[iodidodiphenyltin(IV)]–1,3-dimethylimidazolidin-2-one (1/2)","authors":"Hans Reuter","doi":"10.1107/S2414314625007114","DOIUrl":"10.1107/S2414314625007114","url":null,"abstract":"<div><div>In the solid, state diphenyltin(IV)-hydroxide-iodide-<em>N</em>,<em>N</em>′-dimethylpropylene-urea, Ph<sub>2</sub>Sn(OH) ·DMPU, consists of centrosymmetric dimers exhibiting the characteristic structural features of diorganotin(IV)-hydroxide-halides.</div></div><div><div>The title compound, di-μ-hydroxido-bis[iodidodiphenyltin(IV)]–1,3-dimethylimidazolidin-2-one (1/2), [Sn(C<sub>6</sub>H<sub>5</sub>)<sub>2</sub>I(OH)]·2C<sub>6</sub>H<sub>12</sub>N<sub>2</sub>O, represents only the second example in the dimeric diorganotin(IV)-hydroxide-halide solvates [<em>R</em><sub>2</sub>Sn(OH)<em>Hal</em>]<sub>2</sub>·2<em>BB</em> with <em>Hal</em> = I. As is usual for this class of compound, dimerization takes place <em>via</em> the oxygen atoms of the hydroxyl groups and leads to a planar, centrosymmetric, four-membered Sn—O ring of rhomboidal shape whose Sn—O distances [2.024 (2)/2.174 (2) Å] are determined by the position (<em>axial</em> or <em>equatorial</em>) of the oxygen atom on the respective trigonal–pyramidal coordinated tin atom while the bond angles are acute [70.74 (8)°] at the tin atoms and obtuse [109.26 (8)°] at the oxygen atoms.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (342KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017062","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}
IUCrDataPub Date : 2025-08-01DOI: 10.1107/S2414314625006364
Eric Bosch
{"title":"trans-Bis[2-(pyrimidin-2-yl)ethynyl]bis(triphenylphosphine)palladium","authors":"Eric Bosch","doi":"10.1107/S2414314625006364","DOIUrl":"10.1107/S2414314625006364","url":null,"abstract":"<div><div>The the title compound, isolated after a Sonogashira coupling reaction, crystallizes in the monoclinic space group <em>C</em>2/<em>c</em>.</div></div><div><div>The title palladium complex, [Pd(C<sub>6</sub>H<sub>3</sub>N<sub>2</sub>)<sub>2</sub>(C<sub>18</sub>H<sub>15</sub>P)<sub>2</sub>], was isolated as an impurity that co-eluted with the organic product of a palladium-catalyzed Sonogashira coupling. It crystallizes in the monoclinic space group <em>C</em>2/<em>c</em> with one half of the complex in the asymmetric unit. The palladium atom (site symmetry <blockquote><div><figure><img></figure></div></blockquote>) has a square-planar geometry with <em>trans</em> phosphine ligands. The P—Pd—C angle is 95.19 (9)°.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (287KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017084","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}
IUCrDataPub Date : 2025-08-01DOI: 10.1107/S2414314625007291
Junhui Li , Changzeng Fan , Bin Wen , Lifeng Zhang
{"title":"Mg44.29Ru7","authors":"Junhui Li , Changzeng Fan , Bin Wen , Lifeng Zhang","doi":"10.1107/S2414314625007291","DOIUrl":"10.1107/S2414314625007291","url":null,"abstract":"<div><div>Cubic Mg<sub>44.29</sub>Ru<sub>7</sub> is related to the previously reported Mg<sub>43.83</sub>Ru<sub>7.17</sub> to which it shows differences relative to some occupancies of the Ru and Mg sites,</div></div><div><div>A cubic phase with composition Mg<sub>44.29</sub>Ru<sub>7</sub> (tetratetracontamagnesium heptaruthenium) was obtained during high-pressure sintering of a mixture with an initial chemical composition of MgRuB. Mg<sub>44.29</sub>Ru<sub>7</sub> has space-group symmetry <em>F</em>43<em>m</em> and adopts the Mg<sub>29 – <em>x</em></sub>Pt<sub>4 + <em>y</em></sub> type of structure, which is categorized as one of the two structural types identified in complex <em>A</em><sub>6</sub><em>B</em> compounds.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (236KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017097","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}
IUCrDataPub Date : 2025-08-01DOI: 10.1107/S2414314625007205
Firudin I. Guseinov , Tuncer Hökelek , Elena V. Shuvalova , Aida I. Samigullina , Nizami A. Ekberov , Khudayar I. Hasanov , Mohammed Hadi Al-Douh
{"title":"N-(4-Amino-1,2,5-oxadiazol-3-yl)formamide","authors":"Firudin I. Guseinov , Tuncer Hökelek , Elena V. Shuvalova , Aida I. Samigullina , Nizami A. Ekberov , Khudayar I. Hasanov , Mohammed Hadi Al-Douh","doi":"10.1107/S2414314625007205","DOIUrl":"10.1107/S2414314625007205","url":null,"abstract":"<div><div>Two crystallographically independent planar molecules are present in the title compound that differ slightly in some of the bond angles.</div></div><div><div>The asymmetric unit of the title compound, C<sub>3</sub>H<sub>4</sub>N<sub>4</sub>O<sub>2</sub>, contains two coplanar molecules (<em>A</em> and <em>B</em>) completely located on mirror planes. In the crystal, N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonds link the molecules into sheets parallel to (010). There are neither significant π–π nor C—H⋯π(ring) interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packings of molecules <em>A</em> and <em>B</em> are from H⋯O/O⋯H (32.4% for <em>A</em>, 30.1% for <em>B</em>), H⋯N/N⋯H (28.2%, 31.5%) and H⋯H (12.3%, 8.0%) interactions.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (328KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017070","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}
IUCrDataPub Date : 2025-08-01DOI: 10.1107/S2414314625007345
Valentin Bationo , Abel Landry Tebily , Akoun Abou , Charles Bavouma Sombié , Rasmané Semdé , Abdoulaye Djandé
{"title":"2-Oxo-2H-chromen-4-yl 4-ethylbenzoate","authors":"Valentin Bationo , Abel Landry Tebily , Akoun Abou , Charles Bavouma Sombié , Rasmané Semdé , Abdoulaye Djandé","doi":"10.1107/S2414314625007345","DOIUrl":"10.1107/S2414314625007345","url":null,"abstract":"<div><div>In the title compound, the dihedral angle between the coumarin ring system and the phenyl ring is 63.46 (5)°. In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds and aromatic π–π stacking interactions</div></div><div><div>In the title compound, C<sub>18</sub>H<sub>14</sub>O<sub>4</sub>, the dihedral angle between the coumarin moiety and the phenyl fragment is 63.46 (5)°. In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds and aromatic π–π stacking interactions. A short C=O⋯π [O⋯π = 3.2667 (10) Å] contact is also observed.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (175KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017056","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}