Information card for entry 2218149

Structure parameters

• Chemical name: 2-(4-Methylbenzoyl)benzoic acid monohydrate
• Formula: C15 H14 O4
• Calculated formula: C15 H14 O4
• SMILES: O=C(c1ccc(C)cc1)c1ccccc1C(=O)O.O
• Title of publication: 2-(4-Methylbenzoyl)benzoic acid monohydrate
• Authors of publication: Song, Guang-Liang; Deng, Shui-Ping; Liu, Shan; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o894
• a: 7.541 ± 0.0015 Å
• b: 8.748 ± 0.0017 Å
• c: 10.728 ± 0.002 Å
• α: 79.96 ± 0.03°
• β: 77.83 ± 0.03°
• γ: 85.63 ± 0.03°
• Cell volume: 680.6 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes