Information card for entry 2206738

Structure parameters

• Common name: N'-benzoyl-4H-1,2,4-triazole-3-carbohydrazide
• Chemical name: N'-benzoyl-4H-1,2,4-triazole-3-carbohydrazide
• Formula: C10 H9 N5 O2
• Calculated formula: C10 H9 N5 O2
• SMILES: O=C(NNC(=O)c1ccccc1)c1nc[nH]n1
• Title of publication: <i>N</i>'-Benzoyl-4<i>H</i>-1,2,4-triazole-3-carbohydrazide
• Authors of publication: Chang-Hua Ge; Ding-Ben Chen; Fu-You Pan; Ling Huang; Jian-Guo Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3081 - o3082
• a: 5.3572 ± 0.0008 Å
• b: 21.89 ± 0.003 Å
• c: 9.2502 ± 0.0014 Å
• α: 90°
• β: 100.082 ± 0.003°
• γ: 90°
• Cell volume: 1068 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes