Bonding in 1,2,4-triazoles. Part IV. Crystal structure of the sodium salt of 4-amino-5-mercapto-1,2,4-triazole trihydrate

Abstract

The crystal structure of the title compound has been determined from three-dimensional diffractometer data by the symbolic addition procedure. Crystals are monoclinic, space group P2₁/c, with Z= 4 in a unit cell of dimensions: a= 1167·9(1), b= 1026·4(1), c= 669·6(1) pm, β= 100·84(8)°. The structure was refined by least squares to R 0·058 for 1178 observed reflections. The triazole ring is planar. Two water molecules are strongly bound to the sodium atom while the third is weakly linked to N(1) in the triazole. Interatomic distances (pm; each ±0·4): C–S 172·4, N–N(ring) 141·2, N–N(side-chain) 141·4, N(2)–C(3) 130·1, C(3)–N(4) 136·4, N(4)–C(5) 139·1, and C(5)–N(1) 131·5.