Information card for entry 2221754

Structure parameters

• Chemical name: 2-nitrobenzoic acid
• Formula: C7 H5 N O4
• Calculated formula: C7 H5 N O4
• SMILES: O=C(O)c1c(N(=O)=O)cccc1
• Title of publication: A redetermination of 2-nitrobenzoic acid
• Authors of publication: Portalone, Gustavo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o954
• a: 5.0147 ± 0.0015 Å
• b: 7.527 ± 0.002 Å
• c: 10.62 ± 0.002 Å
• α: 69.41 ± 0.02°
• β: 86.07 ± 0.02°
• γ: 71.01 ± 0.03°
• Cell volume: 354.35 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1503
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes