Information card for entry 2008605

Structure parameters

• Chemical name: 5-(2-Chlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thione
• Formula: C14 H10 Cl N3 S
• Calculated formula: C14 H10 Cl N3 S
• SMILES: S=C1N(C(=NN1)c1ccccc1Cl)c1ccccc1
• Title of publication: 5-(2-Chlorophenyl)-4-phenyl-3,4-dihydro-2<i>H</i>-1,2,4-triazole-3-thione
• Authors of publication: Puviarasan, K.; Govindasamy, L.; Shanmuga Sundara Raj, S.; Velmurugan, D.; Jayanthi, G.; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 951 - 953
• a: 6.9675 ± 0.0001 Å
• b: 9.5232 ± 0.0002 Å
• c: 11.0979 ± 0.0003 Å
• α: 97.556 ± 0.001°
• β: 104.298 ± 0.001°
• γ: 95.403 ± 0.001°
• Cell volume: 701.2 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No