Information card for entry 2016806

Structure parameters

• Chemical name: 3-acetylanilinium dihydrogen phosphate
• Formula: C8 H12 N O5 P
• Calculated formula: C8 H12 N O5 P
• SMILES: P(=O)([O-])(O)O.O=C(c1cc([NH3+])ccc1)C
• Title of publication: 3-Acetylanilinium bromide, nitrate and dihydrogen phosphate: hydrogen-bonding motifs in one, two and three dimensions
• Authors of publication: Cinčić, Dominik; Kaitner, Branko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o561 - o565
• a: 4.6733 ± 0.0002 Å
• b: 10.5962 ± 0.0004 Å
• c: 21.1801 ± 0.0009 Å
• α: 90°
• β: 93.631 ± 0.003°
• γ: 90°
• Cell volume: 1046.72 ± 0.07 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: 0.0661
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes