Information card for entry 2216554

Structure parameters

• Chemical name: 2-Benzoylanilinium chloride monohydrate
• Formula: C13 H14 Cl N O2
• Calculated formula: C13 H14 Cl N O2
• SMILES: [Cl-].O.O=C(c1ccccc1[NH3+])c1ccccc1
• Title of publication: 2-Benzoylanilinium chloride monohydrate
• Authors of publication: Shui-Ping Deng; Shan Liu; Guang-Liang Song; Hong-Jun Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4603 - o4603
• a: 4.771 ± 0.001 Å
• b: 17.45 ± 0.004 Å
• c: 15.277 ± 0.003 Å
• α: 90°
• β: 90.5 ± 0.03°
• γ: 90°
• Cell volume: 1271.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1129
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes