Information card for entry 2231523

Structure parameters

• Chemical name: 3-(4-Nitrophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C8 H6 N4 O2 S
• Calculated formula: C8 H6 N4 O2 S
• SMILES: S=C1NC(=NN1)c1ccc(N(=O)=O)cc1
• Title of publication: 3-(4-Nitrophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2413
• a: 7.8221 ± 0.0001 Å
• b: 8.2109 ± 0.0001 Å
• c: 14.6757 ± 0.0003 Å
• α: 90°
• β: 101.302 ± 0.001°
• γ: 90°
• Cell volume: 924.29 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0466
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes