Information card for entry 2233187

Structure parameters

• Chemical name: 5-Amino-1-(4-nitrophenyl)-1<i>H</i>-pyrazole-3-carbonitrile
• Formula: C10 H7 N5 O2
• Calculated formula: C10 H7 N5 O2
• SMILES: c1cc(N(=O)=O)ccc1n1nc(cc1N)C#N
• Title of publication: 5-Amino-1-(4-nitrophenyl)-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Jiang, Qiang-Hua; He, Qiu; Zhang, Jian-Qiang; Yang, Yang; Wan, Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o65
• a: 3.7685 ± 0.0002 Å
• b: 27.3441 ± 0.0017 Å
• c: 10.1294 ± 0.0008 Å
• α: 90°
• β: 96.2 ± 0.03°
• γ: 90°
• Cell volume: 1037.69 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes