Molecular Crystals and Liquid Crystals, Vol.393, 67-73, 2003
Crystal structures of two triazole derivatives
3-Phenyl-4-amino-5-mercapto-1,2,4-triazole(PAMT), C8H8N4S, F.W. = 192.24, triclinic, P (1) over bar, a = 6.1698(3)Angstrom, b = 7.1765(1)Angstrom, c = 9.9894(3)Angstrom, alpha = 81.87(1)degrees, beta = 84.97(2)degrees, gamma = 78.81(2)degrees, V = 428.72(3)Angstrom(3), Z = 2, D-cal = 1.489 Mgm(-3) , mu = 0.330 mm(-1), F-000 = 200, lambda(MoKalpha) = 0.71073 Angstrom, final R1 and wR2 are 0.0871 and 0.2170, respectively. 3-(4-Methylphenyl)-4-amino-5-mercapto-1,2,4-triazole (MAMT), C9H10N4S, F.W. = 206.27, triclinic, P (1) over bar, a = 5.996(1)Angstrom, b = 7.582(2)Angstrom, c = 11.143(1)Angstrom, alpha = 73.16(1)degrees, beta = 89.65(2)degrees, gamma = 87.88(1)degrees, V = 484.52(3)Angstrom(3) , Z = 2, D-cal = 1.414 Mgm(-3) , mu = 2.674 mm(-1), F-000 = 216, lambda (CuKalpha) = 1.5418 Angstrom, final R1 and wR2 are 0.0656 and 0.1820, respectively. In both of the molecules the triazole rings are planar and oriented at angles of 5.7(1)degrees and 1.4(2)degrees with the respective phenyl rings in MAMT and PAMT. The molecules in the unit cell are stabilized by N-H...N type hydrogen bonds in addition to van der Waals forces.