Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Crystal structure of p-xylene@silicalite-1","authors":"In-Chul Hwang","doi":"10.1107/S2056989024011642","DOIUrl":"10.1107/S2056989024011642","url":null,"abstract":"<div><div>In order to observe the maximum adsorption amount and arrangement state of <em>p</em>-xylene mol­ecules in a microporous single-crystal of silicalite-1 (SL-1), single-crystal X-ray diffraction analysis was performed.</div></div><div><div>The crystal structure of a highly loaded complex of silicalite-1 (SL-1) with eight mol­ecules of <em>p</em>-xylene per unit cell has been solved by single-crystal X-ray diffraction. In the crystal, four symmetrical Si₂₄O₄₈·2C₈H₁₀ subunits per unit cell are observed. The <em>p</em>-xylene mol­ecules sit at two different positions within the SL-1 channels. The first mol­ecule is located at the inter­section of the sinusoidal and straight channels, while the second guest mol­ecule is positioned in the center of the double ten-membered ring (10-MR) of the sinusoidal channel.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 6-10"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701763/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942503","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}

{"title":"Binary solvent participation in crystals of a multi-aromatic 1,2,3-triazole","authors":"Jonathan Filley","doi":"10.1107/S2056989024011915","DOIUrl":"10.1107/S2056989024011915","url":null,"abstract":"<div><div>Crystals of a multi-aromatic substituted 1,2,3-triazole have an extensive hydrogen-bonding network with two water and two aceto­nitrile mol­ecules participating in the structure. The compound is a dimer serving as a starting material for higher oligomers and mol­ecules featuring extensive functionality.</div></div><div><div>The X-ray crystal structure of a multi-aromatic substituted 1,2,3-triazole is presented, which shows an extensive three-dimensional hydrogen-bonding network involving two water mol­ecules and two aceto­nitrile mol­ecules. The structure of 4-{[(4-{[1-({[(3,4-di­meth­oxy­phen­yl)meth­yl](3-acetamido­phen­yl)carbamo­yl}meth­yl)-1<em>H</em>-1,2,3-triazol-4-yl]meth­oxy}-3-meth­oxy­phen­yl)meth­yl]amino}­benzoic acid–aceto­nitrile–water (1/2/2), C₃₇H₃₈N₆O₈·2C₂H₃N·2H₂O, features amine-linked aromatic groups that have a variety functionality including a carb­oxy­lic acid, an acetamido group, and meth­oxy ethers. All <em>X</em>—H groups, and seven out of ten heteroatoms with available lone-pair electrons, participate in hydrogen bonding, with the aid of dimer-bridging water mol­ecules and aceto­nitrile mol­ecules whose methyl groups form close contacts with oxygen atoms. The triazole itself is a dimer made using click chemistry from readily available and inexpensive starting materials and is a precursor to larger oligomers, as well as to compounds with a wide array of readily manipulated functionality.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 38-41"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701773/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942468","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}

{"title":"Crystal structure and Hirshfeld surface analysis of the layered hybrid metal halide poly[bis­(2-iodoethyl­ammonium) [di-μ-iodido-di­iodido­germanate(II)]]","authors":"Olesia I. Kucheriv ,&nbsp;Mircea-Odin Apostu ,&nbsp;Olena Prysiazhna ,&nbsp;Vadim A. Potaskalov ,&nbsp;Sergey O. Malinkin","doi":"10.1107/S2056989024011800","DOIUrl":"10.1107/S2056989024011800","url":null,"abstract":"<div><div>The crystal structure of the title compound contains infinite inorganic two-dimensional layers formed by [GeI₆]⁴⁻ octa­hedra. These layers are inter­leaved with the organic 2-iodo­ethyl­ammonium cations.</div></div><div><div>The title compound is a germanium-based hybrid metal halide that represents a less-toxic alternative to more popular lead-based analogues in optoelectronic applications. {(2-IC₂H₄NH₃)₂[GeI₄]}_<em>n</em> is composed of infinite inorganic layers that are formed by [GeI₆]⁴⁻ octa­hedra connected in a corner-sharing manner with four equatorial I atoms. The organic (2-IC₂H₄NH₃)⁺ cations inter­leave the inorganic layers. There are two types of 2-iodo­ethyl­ammonium cations, with synclinal and anti­periplanar conformations. The organic cations inter­act with the inorganic layers through hydrogen bonds and I⋯I contacts. The crystal under investigation was twinned by a 180° rotation around [100].</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 34-38"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701769/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942498","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}

{"title":"Syntheses, structures and anti­cancer activities of CuII and ZnII complexes containing 1,1′-[(3-fluoro­phen­yl)methyl­ene]bis­[3-(3-fluoro­phen­yl)imidazo[1,5-a]pyridine]","authors":"Hai Le Thi Hong ,&nbsp;Hau Nguyen Van ,&nbsp;Duong Hoang Tuan ,&nbsp;Hung Tran Quang ,&nbsp;Tuan Dang Thanh ,&nbsp;Luc Van Meervelt","doi":"10.1107/S2056989024011617","DOIUrl":"10.1107/S2056989024011617","url":null,"abstract":"<div><div>The Cu^II and Zn^II complexes containing 1,1′-[(3-fluoro­phen­yl)methyl­ene]bis­[3-(3-fluoro­phen­yl)imidazo[1,5-<em>a</em>]pyridine] show potential as cancer treatment agents. The crystal-structure determination of the Cu^II complex confirms a distorted tetra­hedral N₂Cl₂ coordination set for the Cu^II atom.</div></div><div><div>Two novel complexes, [Cu(<strong>T4</strong>)Cl₂] and [Zn(<strong>T4</strong>)Cl₂], were synthesized from 1,1′-[(3-fluoro­phen­yl)methyl­ene]bis­[3-(3-fluoro­phen­yl)imidazo[1,5-<em>a</em>]pyridine] (<strong>T4</strong>), and copper(II) and zinc(II) chloride, respectively. The structures of these complexes were confirmed using ESI-MS, IR and ¹H NMR spectra. The results reveal mononuclear structures in which the central metal atoms are coordinated by two N atoms from the imidazole rings and two Cl ligands. The structure of the <strong>CuT4</strong> complex [systematic name: di­chlorido­{1,1′-[(3-fluoro­phen­yl)methyl­ene]bis­[3-(3-fluoro­phen­yl)imidazo[1,5-<em>a</em>]pyridine]-κ²<em>N</em>,<em>N</em>′}copper(II), [CuCl₂(C₃₃H₂₁F₃N₄)], was confirmed by single-crystal X-ray diffraction. The Cu^II atom adopts a distorted tetra­hedral coordination environment with an N₂Cl₂ coordination set. The predominant features of the crystal packing are C—H⋯F, C—H⋯π and C—F⋯π inter­actions. Biological evaluations demonstrated that both complexes exhibit enhanced anti­cancer activity compared to the free ligand, with IC₅₀ values ranging between 18.93 and 67.06 µ<em>M</em>. Notably, the Cu^II complex displays excellent inhibitory activity against the MCF7 breast cancer cell line (IC₅₀ = 27.99 µ<em>M</em>), approximately twice as effective as cisplatin. Conversely, the <strong>ZnT4</strong> complex shows greater efficacy against Hep-G2 and A549 lung cancer cell lines, with IC₅₀ values between 18.93 and 24.83 µ<em>M</em>. The results suggest that Cu^II and Zn^II complexes of <strong>T4</strong> show potential as cancer treatment agents.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 47-52"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701767/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942516","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}

{"title":"Crystal structure and Hirshfeld surface analysis of N-(4-nitro­phen­yl)-2-(piperidin-1-yl)acetamide (lidocaine analogue)","authors":"Imane Maimoune ,&nbsp;Benson M. Kariuki ,&nbsp;Abderrazzak El Moutaouakil Ala Allah ,&nbsp;Intissar Nchioua ,&nbsp;Abdulsalam Alsubari ,&nbsp;Joel T. Mague ,&nbsp;Abdelkader Zarrouk ,&nbsp;Youssef Ramli","doi":"10.1107/S205698902401185X","DOIUrl":"10.1107/S205698902401185X","url":null,"abstract":"<div><div>The substituents on the phenyl ring are rotated slightly out of the mean plane of the ring while the piperidine moiety is nearly perpendicular to that plane. In the crystal, C—H⋯O hydrogen bonds form chains of mol­ecules extending along the <em>c</em>-axis direction, which are linked by C=O⋯π(ring) inter­actions. A Hirshfeld surface analysis showed the majority of inter­molecular inter­actions to be H⋯H contacts while O⋯H/H⋯O contacts are the second most numerous.</div></div><div><div>In the title mol­ecule, C₁₃H₁₇N₃O₃, the substituents on the phenyl ring are rotated slightly out of the mean plane of the ring but the piperidine moiety is nearly perpendicular to that plane. In the crystal, C—H⋯O hydrogen bonds form chains of mol­ecules extending along the <em>c</em>-axis direction, which are linked by C=O⋯π(ring) inter­actions. A Hirshfeld surface analysis showed the majority of inter­molecular inter­actions to be H⋯H contacts while O⋯H/H⋯O contacts are the second most numerous.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 69-73"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701775/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942470","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}

{"title":"Synthesis and crystal structure of anti-10-(4-cyano­phen­yl)-10,11,22,23-tetra­hydro-9H,21H-5,8:15,12-bis­(metheno)[1,5,11]tri­aza­cyclo­hexadecino[1,16-a:5,6-a′]di­indole di­chloro­methane monosolvate","authors":"Koji Kubono ,&nbsp;Keita Tani ,&nbsp;Yukiyasu Kashiwagi","doi":"10.1107/S2056989024011782","DOIUrl":"10.1107/S2056989024011782","url":null,"abstract":"<div><div>The title compound consists of one <em>anti</em>-4-(1⁹<em>H</em>,5⁹<em>H</em>-3-aza-1,5(3,9)-dicarbazola­cyclo­octa­phane-3-yl)benzo­nitrile (host mol­ecule) and one di­chloro­methane solvate mol­ecule. The host mol­ecule adopts an <em>anti</em> configuration, in which two carbazole rings are partially overlapped, forming an intra­molecular π–π inter­action. In the crystal, the mol­ecules are cross-linked <em>via</em> inter­molecular host–host and host–guest C—H⋯π inter­actions, forming a three-dimensional network.</div></div><div><div>The asymmetric unit of the title compound is composed of one host mol­ecule, <em>anti</em>-4-(1⁹<em>H</em>,5⁹<em>H</em>-3-aza-1,5(3,9)-dicarbazola­cyclo­octa­phane-3-yl)benzo­nitrile and one di­chloro­methane solvate mol­ecule, C₃₆H₂₈N₄·CH₂Cl₂. The host mol­ecule possesses a planar chirality but crystallizes as a racemate in the space group <em>P</em>2₁/<em>c</em>. It adopts an <em>anti</em>-configuration, in which two carbazole rings are partially overlapped with a parallel orientation. The two carbazole ring systems are slightly bent, and the C atoms at the 3- and 1-positions show the largest deviations from the mean planes. The dihedral angle between two carbazole rings is 9.42 (3)°, forming an intra­molecular parallel π–π inter­action [<em>Cg</em>⋯<em>Cg</em> = 3.2755 (9) Å]. In the crystal, the mol­ecules are linked <em>via</em> host–host and host–guest C—H⋯π inter­actions, forming chain structures along the <em>a</em>-axis direction. The mol­ecules are linked into a ribbon structure along the <em>c-</em>axis direction by further C—H⋯π inter­actions. As a result, The mol­ecules are cross-linked by C—H⋯π inter­actions into a three-dimensional network.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 20-23"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701771/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942519","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}

{"title":"A new hydrated crystalline form of N-[(E)-(4-hy­droxy­phen­yl)methyl­idene]-1H-1,2,4-triazol-3-amine and its anti­fungal activity","authors":"Boualia Boutheina ,&nbsp;Bouhidel Zakaria ,&nbsp;Aouatef Cherouana ,&nbsp;Bendeif El-Eulmi","doi":"10.1107/S205698902401209X","DOIUrl":"10.1107/S205698902401209X","url":null,"abstract":"<div><div>The synthesis, crystal structure, Hirshfeld surface analysis, and anti­fungal assessment of a new monohydrated Schiff base with a triazole moiety are reported.</div></div><div><div>The synthesis, crystal structure, Hirshfeld analysis, and anti­fungal assessment of a new monohydrated Schiff base with a triazole moiety are reported. The structural study revealed the presence of three significant hydrogen bonds (N—H⋯N, O—H⋯N, and O—H⋯O), which contribute to the cohesion of the crystal. These bonds generate two-dimensional layers parallel to the <em>bc</em> plane, built on the basis of rings with the graph-set motifs <em>R</em>⁴₄(8) and <em>R</em>⁴₄(24). The crystal structure is further consolidated by π–π inter­actions between similar rings. The anti­fungal activity of the Schiff base was evaluated against three fungi: <em>Fusarium oxysporum</em>, <em>Botrytis cinerea</em>, and <em>Alternaria alternata</em>, showing significant anti­fungal activity, particularly against <em>Alternaria alternata</em>.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 80-84"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701766/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942467","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}

{"title":"Crystal structures of (±)-(1SR,5SR,6SR,7SR,10SR,11SR,13RS,14SR,15SR,16RS)-13-acet­oxy-16-benzyloxy-15-hy­droxy-7-meth­oxy­meth­oxy-3-oxo-11,15,18,18-tetra­methyl-2,4-dioxa­tetra­cyclo[12.3.1.01,5.06,11]octa­decan-10-yl benzoate and its 13-epimer","authors":"Takeshi Oishi ,&nbsp;Keisuke Fukaya ,&nbsp;Takaaki Sato ,&nbsp;Noritaka Chida","doi":"10.1107/S2056989024012234","DOIUrl":"10.1107/S2056989024012234","url":null,"abstract":"<div><div>The crystal structures of a fused tetra­cyclic benzoate and its epimer obtained in synthetic study of Paclitaxel are described. The corresponding ring conformations in both tetra­cycles are similar; however, one epimer shows two orientational disorders and while none occurs for the other. In each crystal, pairs of inter­molecular O—H⋯O hydrogen bonds connect the mol­ecules into inversion dimers. The dimers are further linked by weak inter­molecular C—H⋯O and/or C—H⋯π inter­actions.</div></div><div><div>The title compounds, C₃₈H₄₈O₁₁ (<strong>A</strong> and <strong>B</strong>), are tetra­cyclic benzoates composed of a taxane ring with a fused dioxolane ring as the core skeleton. In compound <strong>A</strong>, the five-membered dioxolane ring is essentially planar while the two cyclo­hexane rings and the cyclo­octane ring adopt chair and chair–chair forms, respectively, and there are three intra­molecular H⋯H short contacts. The corresponding ring conformations in <strong>B</strong> are similar; however, one intra­molecular C—H⋯O inter­action and two H⋯H short contacts are observed, and the benzoyl and meth­oxy­methyl groups show orientational disorder. In the crystal of <strong>A</strong>, a pair of inter­molecular O—H⋯O hydrogen bonds link two mol­ecules into an inversion dimer, and weak inter­molecular C—H⋯O inter­actions connect the dimers, forming a three-dimensional network. In the crystal of <strong>B</strong>, an inversion dimer is similarly generated by a pair of inter­molecular O—H⋯O hydrogen bonds, and weak inter­molecular C—H⋯O and C—H⋯π inter­actions connect the dimers into a three-dimensional architecture.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 74-79"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701762/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942513","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}

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of bis­(acetyl­acetonato-κ2O,O′)(2-amino-1-methyl-1H-benzimidazole-κN3)copper(II)","authors":"Kyzlarkhan Siddikova ,&nbsp;Daminbek Ziyatov ,&nbsp;Akmaljon Tojiboev ,&nbsp;Jamshid Ashurov ,&nbsp;Zukhra Kadirova ,&nbsp;Shahlo Daminova","doi":"10.1107/S2056989024011538","DOIUrl":"10.1107/S2056989024011538","url":null,"abstract":"<div><div>A compound of composition [Cu(C₅H₇O₂)₂(C₈H₉N₃)] was obtained. In the crystal, the Cu^II ion exhibits a square-pyramidal geometry with the ligands (two acetyl­acetone and one 2-amino-1-methyl­benzimidazole). Hirshfeld surface analysis was used to investigate the inter­molecular inter­actions.</div></div><div><div>The title compound, [Cu(C₅H₇O₂)₂(C₈H₉N₃)], crystallizes in the ortho­rhom­bic space group <em>Pnma</em>. In the crystal structure, the Cu^II ion is coordinated by two acetyl­acetonate ligands and one 2-amino-1-methyl-1<em>H</em>-benzimidazole ligand. The crystal structure features intra­molecular N—H⋯O and inter­molecular N—H⋯O hydrogen bonds, which contribute to the overall cohesion of the crystal. Hirshfeld surface analysis and two-dimensional fingerprint plots were utilized to qu­antify the inter­molecular inter­actions, revealing the relative contributions of H⋯H (61.1%), H⋯C/C⋯H (21.3%), and O⋯H/H⋯O (11.3%) contacts to the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 1-5"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701777/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942522","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}

{"title":"Crystal structure of catena-poly[bis­(N,O-di­methyl­hydroxyl­ammonium) [di-μ-bromido-di­bromido­stannate(II)]]","authors":"Valerii Y. Sirenko ,&nbsp;Mircea-Odin Apostu ,&nbsp;Irina A. Golenya ,&nbsp;Dina D. Naumova ,&nbsp;Sofiia V. Partsevska","doi":"10.1107/S2056989024012027","DOIUrl":"10.1107/S2056989024012027","url":null,"abstract":"<div><div>The hybrid perovskite (C₂H₈NO)₂[SnBr₄] features polymeric inorganic layers formed by corner-sharing {SnBr₆} octa­hedra, which alternate with the organic cations.</div></div><div><div>The title compound, {(C₂H₈NO)₂[SnBr₄]}_<em>n</em>, is a layered hybrid perovskite crystallizing in the monoclinic space group <em>C</em>2/<em>c</em>. The asymmetric unit consists of one H₃C—O—NH₂⁺—CH₃ cation (Me₂HA⁺), one Sn^II atom located on a twofold rotation axis, and two Br atoms. The Sn^II atom has a distorted octa­hedral coordination environment formed by the bromido ligands. The {SnBr₆} units corner-share their equatorial Br atoms, forming infinite mono-layers that extend parallel to the <em>ab</em> plane. These inorganic layers are sandwiched by the organic Me₂HA⁺ cations organized in double-layers; stacking of the layers is along the <em>c-</em>axis direction. Consecutive inorganic layers, separated by the organic cations, are shifted relative to each other along the <em>b</em>-axis direction. Specifically, the Sn^II atom in one inorganic layer is offset by 3.148 Å along the <em>b</em> axis relative to the Sn^II atom in an adjacent inorganic layer. The <em>N</em>,<em>O</em>-di­methyl­hydroxyl­ammonium cation forms two hydrogen bonds with the axial bromide anions of the inorganic layers as acceptors, and leads to the cohesion of the crystal structure. According to Hirshfeld surface analysis, the highest contributions to the crystal packing are from H⋯H (46.2%), Br⋯H (38.5%), and H⋯O (14.8%) contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 42-46"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701764/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942500","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}