Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms

Cocrystals of trithiocyanuric acid with 2,2 ′ -bipyridyl [1,3,5-triazinane-2,4,6-trithione – 2,2 ′ -bipyridine (2/1), 2C3H3N3S3 · C10H8N2, (I)] and 4-methylbenzohydrazide [1,3,5-triazinane-2,4,6-trithione – 4-methylbenzohydrazide (1/1), C8H10N2O · C3H3N3S3, (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 R22(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.

Source: Acta Crystallographica Section C - December 21, 2020 Category: Chemistry Authors: Wzgarda-Raj, K. Rybarczyk-Pirek, A.J. Wojtulewski, S. Palusiak, M. Tags: trithiocyanuric acid cocrystal hydrogen bonding crystal structure supramolecular chemistry quantum chemistry tautomerism research papers Source Type: research