G. Sarala, M. A. Sridhar, J. S. Prasad
Nov 1, 2006
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Journal
Molecular Crystals and Liquid Crystals
Abstract
The compound 4-amino-5-(4-methyl)-4H-[1,2,4]-triazole-3-thiol [AMT], C3H6N4S, crystallizes in the orthorhombic space group Pca21 with cell parameters a = 9.8130(3)Å, b = 8.8600(5)Å, c = 6.5400(5)Å, V = 568.61(6)Å3, and Z = 4. The structure was solved by direct methods using SHELXS-97 and refined using SHELXL-97. The final residual factor is R1 = 0.0465 for 1726 reflections and 75 parameters. The compound 4-amino-5-(4-chlorophenyl)-4H-[1,2,4]-triazole-3-thiol[ACT], C8H7ClN4S, crystallizes in the triclinic space group with cell parameters a = 8.0440(8)Å, b = 11.527(1)Å, c = 11.7780(7)Å, α = 66.537(6)○, β = 72.990(6)○, γ = 76.001(3)○, V = 948.1(1)Å3, and Z = 4. The structure was solved by direct methods using SHELXS-97 and refined using SHELXL-97. The final residual factor is R1 = 0.0644 for 6805 reflections and 254 parameters.