Information card for entry 2233609

Structure parameters

• Chemical name: 2-Amino-3-nitrobenzoic acid
• Formula: C7 H6 N2 O4
• Calculated formula: C7 H6 N2 O4
• SMILES: O=N(=O)c1cccc(c1N)C(=O)O
• Title of publication: 2-Amino-3-nitrobenzoic acid
• Authors of publication: Win, Yip-Foo; Choong, Chen-Shang; Teoh, Siang-Guan; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o488
• a: 9.0231 ± 0.0003 Å
• b: 7.4338 ± 0.0002 Å
• c: 11.0392 ± 0.0004 Å
• α: 90°
• β: 92.114 ± 0.001°
• γ: 90°
• Cell volume: 739.96 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0517
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes