Struct. Chem. 29, 15-21 (2018)

DOI: 10.1007/s11224-017-0994-z

The structure of 2,4,6-tris(1H–pyrazol-1-yl)-1,3,5-triazine in the solid state: on polymorphs, pseudopolymorphs and co-crystals

Three structures of 2,4,6-tris(1H–pyrazol-1-yl)-1,3,5-triazine (TPT) have been determined at 193 K: the isolated molecule (2a), a solvate containing molecules of water and acetonitrile (2b) and a complex of two molecules of TPT and three molecules of water (2c). To discuss the structures, B3LYP/6–311++G(d,p) calculations have been carried out, in particular, in what concerns hydrogen bonds.