Information card for entry 2008188

Structure parameters

• Chemical name: 4,5-Di(2-chlorophenyl)-1,2,4-triazole-3-thione.
• Formula: C14 H9 Cl2 N3 S
• Calculated formula: C14 H9 Cl2 N3 S
• Title of publication: 3,4-Bis(2-chlorophenyl)-1,2,4-1<i>H</i>-triazole-5(4<i>H</i>)-thione
• Authors of publication: Kandasamy Chinnakali; Hoong-Kun Fun; Annamalai Senthilvelan; Vayalakkavoor T. Ramakrishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: IUC9900005
• a: 7.0377 ± 0.0001 Å
• b: 25.6325 ± 0.0002 Å
• c: 8.7769 ± 0.0001 Å
• α: 90°
• β: 108.731 ± 0.001°
• γ: 90°
• Cell volume: 1499.44 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.114
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes