Bonding in 1,2,4-triazoles. Part VI. Crystal structure of 6-mercapto-3-phenyl-s-triazolo[4,3-b]-s-tetrazine pyridine adduct

Abstract

The crystal structure of the title compound (V) has been determined from three-dimensional diffractometer data. Crystals are orthorhombic, space group Pbcn, with z= 16 in a unit cell of dimensions: a= 1204·56(7), b= 1494·23(9), and c= 3153·2(1) pm. The refinement was halted at R 0·044 for 3483 observed reflections. The triazole and tetrazine rings are planar with the phenyl groups rotated by 7 and 12·5° in the two molecules of an asymmetric unit.

Mean interatomic distances (pm; each ±0·3): C–S 167·2, N–N(ring) 137·2, N–N(side-chain), N(4)–N(9) 135·7, N(7)–N(8) 136·2; ring N(2)–C(3) 131·6; C(3)–N(4) 137·3; N(4)–C(5) 137·3, and C(5)–N(1) 162·1.