Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyano­thio­phen-3-yl)-[1,2,4]selena­diazolo[4,5-a]pyridin-4-ium chloride

IF 0.5 Q4 CRYSTALLOGRAPHY
Alexander A. Sapronov , Evgeny A. Dukhnovsky , Alexey S. Kubasov , Alexander S. Novikov , Maria M. Grishina , Ekaterina V. Dobrokhotova , Milena R. Komarovskikh , Namiq Q. Shikhaliyev , Mehmet Akkurt , Ajaya Bhattarai , Alexander G. Tskhovrebov
{"title":"Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyano­thio­phen-3-yl)-[1,2,4]selena­diazolo[4,5-a]pyridin-4-ium chloride","authors":"Alexander A. Sapronov ,&nbsp;Evgeny A. Dukhnovsky ,&nbsp;Alexey S. Kubasov ,&nbsp;Alexander S. Novikov ,&nbsp;Maria M. Grishina ,&nbsp;Ekaterina V. Dobrokhotova ,&nbsp;Milena R. Komarovskikh ,&nbsp;Namiq Q. Shikhaliyev ,&nbsp;Mehmet Akkurt ,&nbsp;Ajaya Bhattarai ,&nbsp;Alexander G. Tskhovrebov","doi":"10.1107/S205698902500115X","DOIUrl":null,"url":null,"abstract":"<div><div>The title compound was produced by the reaction between 3,4-di­cyano­thio­phene and 2-pyridyl­selenyl chloride and isolated as a salt that crystallizes in the triclinic space group <em>P</em>1. Notable features include strong chalcogen inter­actions (Se⋯Cl and Se⋯S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N⋯H/H⋯N, C⋯H/H⋯C and H⋯H contacts in the crystal packing.</div></div><div><div>The title compound, C<sub>11</sub>H<sub>6</sub>N<sub>3</sub>SSe<sup>+</sup>·Cl<sup>−</sup>, produced by the reaction between 3,4-di­cyano­thio­phene and 2-pyridyl­selenyl chloride was isolated as a salt that crystallizes in the triclinic space group <em>P</em>1. Notable features include strong chalcogen inter­actions (Se⋯Cl and Se⋯S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N⋯H/H⋯N, C⋯H/H⋯C and H⋯H contacts in the crystal packing. Supra­molecular inter­actions were further analysed using density functional theory (DFT) and quantum theory of atoms in mol­ecules (QTAIM) at the ωB97XD/6–311++G** level of theory.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 224-228"},"PeriodicalIF":0.5000,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891582/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989025000507","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
引用次数: 0

Abstract

The title compound was produced by the reaction between 3,4-di­cyano­thio­phene and 2-pyridyl­selenyl chloride and isolated as a salt that crystallizes in the triclinic space group P1. Notable features include strong chalcogen inter­actions (Se⋯Cl and Se⋯S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N⋯H/H⋯N, C⋯H/H⋯C and H⋯H contacts in the crystal packing.
The title compound, C11H6N3SSe+·Cl, produced by the reaction between 3,4-di­cyano­thio­phene and 2-pyridyl­selenyl chloride was isolated as a salt that crystallizes in the triclinic space group P1. Notable features include strong chalcogen inter­actions (Se⋯Cl and Se⋯S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N⋯H/H⋯N, C⋯H/H⋯C and H⋯H contacts in the crystal packing. Supra­molecular inter­actions were further analysed using density functional theory (DFT) and quantum theory of atoms in mol­ecules (QTAIM) at the ωB97XD/6–311++G** level of theory.
求助全文
约1分钟内获得全文 求助全文
来源期刊
CiteScore
1.90
自引率
0.00%
发文量
351
审稿时长
3 weeks
期刊介绍: Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信