Bonding in 1,2,4-triazoles. Part V. Crystal structure of 4-benzylideneamino-5-mercapto-1,2,4-triazole

Abstract

The crystal structure of the title compound (IV) 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= 1084·35(4), b= 447·32(2), c= 2044·14(7) pm, β= 106·25(8)°. The structure was refined by least-squares to R of 0·029 for 1491 observed reflections. The triazole ring is planar with the benzylidene group at an angle of 4° to the triazole ring. Interatomic distances (pm; each ±0·2): C–S 167·3, N–N(ring) 137·0, N–N(side-chain, hydrazino) 139·6, N(2)–C(3) 128·7, C(3)–N(4) 136·7, N(4)–C(5) 138·1, and C(5)–N(1) 134·0.