• 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

The title compound, C 11H 6N 3SSe +·Cl -, produced by the reaction between 3,4-di-cyano-thio-phene and 2-pyridyl-selenyl chloride was isolated as a salt that crystallizes in the triclinic space group P1. Notable features include strong chalcogen inter-actions (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. Supra-molecular inter-actions were further analysed using density functional theory (DFT) and quantum theory of atoms in mol-ecules (QTAIM) at the ωB97XD/6-311++G** level of theory.

Original languageEnglish
Pages (from-to)224-228
Number of pages5
JournalActa Crystallographica Section E Crystallographic Communications
Volume81
Issue number3
DOIs
StatePublished - 1 Mar 2025

ID: 132255477