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A rare case of a 2:2:1 ternary cocrystal of pyridine sulfides and trithiocyanuric acid
Author(s) -
Wzgarda-Raj Kinga,
Książkiewicz Olga,
Palusiak Marcin
Publication year - 2021
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229621007208
Subject(s) - cocrystal , stacking , crystallography , pyridine , ternary operation , molecule , crystal structure , halogen , chemistry , crystallization , halogen bond , hydrogen bond , medicinal chemistry , organic chemistry , alkyl , computer science , programming language
We report a rare case of a 2:2:1 ternary cocrystal consisting of two trithiocyanuric acid molecules, two bis(pyridin‐4‐yl) sulfide molecules and 1,4‐bis(pyridin‐4‐yl)tetrasulfane, namely, 1,3,5‐triazinane‐2,4,6‐trithione–4‐(pyridin‐4‐ylsulfanyl)pyridine–1,4‐bis(pyridin‐4‐yl)tetrasulfane (2/2/1), 2C 3 H 3 N 3 S 3 ·2C 10 H 8 N 2 S·C 10 H 8 N 2 S 4 . This interesting crystal structure with five neutral molecules per asymmetric unit was synthesized and characterized by means of X‐ray diffraction (XRD) experiments and quantum‐chemical modelling. Among various specific interactions, hydrogen and halogen bridges have a significant role in stabilizing the crystal structure. In particular, the role played by stacking interactions has been revealed by structure analysis and theoretical calculations. Crystallization was spontaneous and reproducible. One of the components, 1,4‐bis(pyridin‐4‐yl)tetrasulfane, has been characterized by XRD for the first time.