Die Kristall- und Molekülstruktur von 1,5-Dimethyl-3-isopropyl-6-phenyl-1,2,3,5-tetrahydro-[1,2,4]thiadiazolo[5,1-e][l,2,4]thiadiazol-4-Siv-2-thion

Abstract

Abstract The title compound crystallizes in the space group P1 with Z = 2 and unit cell dimensions, a = 10.222(1)Å, b = 8.716(1)Å, c = 9.276(1)Å, α = 72.65(1)°, β = 95.00(1)°, γ = 103.97(1)°. The structure was solved by Multan and Fourier methods (R= 0.037). The compound has two remarkably enlarged S–N distances (1.886 and 1.949 Å). The corresponding bond orders (calculated by the extrapolated Paulings formula) are between 0.5 and 0.6. The corresponding N–S–C angles are substantially smaller than 90° (84.5 and 81.0°). Each of the two five-membered fused rings is planar with an angle of 1.5° between the normals of the two planes. In the crystal structure the molecules are loosely stacked, lightly inclined towards the axis of the stack.