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Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms
Author(s) -
Wzgarda-Raj Kinga,
Rybarczyk-Pirek Agnieszka Justyna,
Wojtulewski Sławomir,
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/s2053229620016137
Subject(s) - synthon , tautomer , hydrogen bond , monoclinic crystal system , molecule , chemistry , crystallography , crystal structure , supramolecular chemistry , stereochemistry , organic chemistry
Cocrystals of trithiocyanuric acid with 2,2′‐bipyridyl [1,3,5‐triazinane‐2,4,6‐trithione–2,2′‐bipyridine (2/1), 2C 3 H 3 N 3 S 3 ·C 10 H 8 N 2 , ( I )] and 4‐methylbenzohydrazide [1,3,5‐triazinane‐2,4,6‐trithione–4‐methylbenzohydrazide (1/1), C 8 H 10 N 2 O·C 3 H 3 N 3 S 3 , ( II )] crystallize in the monoclinic crystal system. In the crystals, molecules of both components are linked by hydrogen bonds. The trithiocyanuric acid molecules are connected by N—H…S hydrogen bonds forming R 2 2 (8) synthons, which are further organized into chain motifs. Computations based on quantum chemistry methods have been performed for a more detailed description of the observed tautomerism of trithiocyanuric acid.