Information card for entry 2218617

Structure parameters

• Chemical name: 5-Amino-1-phenyl-1<i>H</i>-pyrazole-4-carboxylic acid
• Formula: C10 H9 N3 O2
• Calculated formula: C10 H9 N3 O2
• SMILES: c1ccccc1n1ncc(c1N)C(=O)O
• Title of publication: 5-Amino-1-phenyl-1<i>H</i>-pyrazole-4-carboxylic acid
• Authors of publication: Zia-ur-Rehman, Muhammad; Elsegood, Mark R. J.; Akbar, Nosheen; Shah Zaib Saleem, Rahman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1312 - o1313
• a: 3.7937 ± 0.0005 Å
• b: 21.613 ± 0.003 Å
• c: 11.158 ± 0.0016 Å
• α: 90°
• β: 92.17 ± 0.002°
• γ: 90°
• Cell volume: 914.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes