3,5-Diamino-4H-1,2,4-triazol-1-ium 4-nitrobenzoate dihydrate

Abstract

The crystal of the title salt hydrate, C2H6N5+·C7H4NO4−·2H2O, is built up from a 3,5-diamino-4H-1,2,4-triazol-1-ium cation linked to a 4-nitrobenzoate anion and to two water molecules through strong hydrogen bonds. The triazolyl ring is virtually planar, with the maximum deviation from the mean plane being 0.003 (1) Å. Small twists are noted in the anion with the dihedral angles between the ring and carboxylate and nitro groups being 7.82 (13) and 9.10 (15)°, respectively. In the crystal, molecules are linked by N—H...O, N—H...N, O—H...O and C—H...O interactions, forming layers parallel to (-101). The sheets are linked by O—H...O hydrogen bonds and π–π interactions between triazole and benzene rings [inter-centroid separation = 3.4967 (8) Å] to form a three-dimensional structure.

Keywords

• crystal structure
• salt
• hydrate
• benzoate
• triazole
• hydrogen bonding