Information card for entry 2220989

Structure parameters

• Chemical name: 4-Amino-3-bromobenzoic acid
• Formula: C7 H6 Br N O2
• Calculated formula: C7 H6 Br N O2
• SMILES: OC(=O)c1ccc(c(c1)Br)N
• Title of publication: 4-Amino-3-bromobenzoic acid
• Authors of publication: Arshad, Muhammad Nadeem; Tahir, M. Nawaz; Khan, Islam Ullah; Shafiq, Muhammad; Waheed, Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o640
• a: 24.3968 ± 0.0011 Å
• b: 4.8388 ± 0.0002 Å
• c: 12.804 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1511.53 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes