Information card for entry 2207009

Structure parameters

• Chemical name: 1-(4-phenyl-3-thioxo-1,2,4-triazolidin-1-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone
• Formula: C12 H12 N6 O S
• Calculated formula: C12 H12 N6 O S
• SMILES: S=C1NN(CN1c1ccccc1)C(=O)Cn1ncnc1
• Title of publication: 1-(4-Phenyl-3-thioxo-1,2,4-triazolidin-1-yl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
• Authors of publication: Xu, Liang-Zhong; Yu, Guan-Ping; Huang, Yong-Wei; Si, Guo-Dong; Li, Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3403 - o3404
• a: 9.7112 ± 0.0019 Å
• b: 13.589 ± 0.003 Å
• c: 10.711 ± 0.002 Å
• α: 90°
• β: 107.362 ± 0.004°
• γ: 90°
• Cell volume: 1349.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1025
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes