Information card for entry 2016546

Structure parameters

• Chemical name: 4-carboxyanilinium bromide
• Formula: C7 H8 Br N O2
• Calculated formula: C7 H8 Br N O2
• SMILES: [Br-].OC(=O)c1ccc([NH3+])cc1
• Title of publication: Hydrogen bonding in the bromide salts of 4-aminobenzoic acid and 4-aminoacetophenone
• Authors of publication: Cinčić, Dominik; Kaitner, Branko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o226 - o229
• a: 5.8209 ± 0.0009 Å
• b: 8.5101 ± 0.0011 Å
• c: 16.648 ± 0.003 Å
• α: 90°
• β: 96.66 ± 0.013°
• γ: 90°
• Cell volume: 819.1 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No