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 , 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","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.
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.