Information card for entry 1544767

Structure parameters

• Chemical name: 2-(4-Nitrophenyl)acetic acid
• Formula: C8 H7 N O4
• Calculated formula: C8 H7 N O4
• SMILES: OC(=O)Cc1ccc(N(=O)=O)cc1
• Title of publication: A monoclinic polymorph of 2-(4-nitrophenyl)acetic acid
• Authors of publication: Kennedy, Alan R.; Silva de Moraes, Lygia
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161932
• a: 6.1364 ± 0.0005 Å
• b: 5.1034 ± 0.0004 Å
• c: 25.458 ± 0.003 Å
• α: 90°
• β: 95.937 ± 0.008°
• γ: 90°
• Cell volume: 792.98 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes