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Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms
Kinga Wzgarda-Raj1, Agnieszka Justyna Rybarczyk-Pirek1, Sławomir Wojtulewski2
1Department of Physical Chemistry, Faculty of Chemistry, University of Łódź, Pomorska 163/165, Łódź 90-236, Poland.
Abstract:
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.
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