Information card for entry 2224445

Structure parameters

• Chemical name: 2-Carboxyanilinium bromide monohydrate
• Formula: C7 H10 Br N O3
• Calculated formula: C7 H10 Br N O3
• SMILES: C(=O)(O)c1ccccc1[NH3+].O.[Br-]
• Title of publication: 2-Carboxyanilinium bromide monohydrate
• Authors of publication: Susindran, V.; Athimoolam, S.; Bahadur, S. Asath; Sridhar, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3247 - o3248
• a: 23.515 ± 0.002 Å
• b: 4.8923 ± 0.0004 Å
• c: 16.5222 ± 0.0012 Å
• α: 90°
• β: 91.569 ± 0.005°
• γ: 90°
• Cell volume: 1900 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes