Information card for entry 2216562

Structure parameters

• Chemical name: 4-(4-chlorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazole-5(4H)-thione
• Formula: C16 H14 Cl N3 O S
• Calculated formula: C16 H14 Cl N3 O S
• SMILES: Clc1ccc(N2C(=S)NN=C2Cc2cc(OC)ccc2)cc1
• Title of publication: 4-(4-Chlorophenyl)-3-(3-methoxybenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Muhammad Hanif; Ghulam Qadeer; Nasim Hasan Rama; Sauli Vuoti; Juho Autio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4754 - o4754
• a: 14.0076 ± 0.0008 Å
• b: 7.4781 ± 0.0003 Å
• c: 14.9916 ± 0.0008 Å
• α: 90°
• β: 90.536 ± 0.003°
• γ: 90°
• Cell volume: 1570.3 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes