Information card for entry 2016547

Structure parameters

• Chemical name: 4-acetylanilinium bromide
• Formula: C8 H10 Br N O
• Calculated formula: C8 H10 Br N O
• SMILES: [Br-].O=C(c1ccc([NH3+])cc1)C
• 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: 7.4423 ± 0.0008 Å
• b: 15.4529 ± 0.001 Å
• c: 7.6833 ± 0.0014 Å
• α: 90°
• β: 90.828 ± 0.008°
• γ: 90°
• Cell volume: 883.5 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No