Information card for entry 2214798

Structure parameters

• Chemical name: 4-Acetylbenzoic acid
• Formula: C9 H8 O3
• Calculated formula: C9 H8 O3
• SMILES: c1(ccc(cc1)C(=O)C)C(=O)O
• Title of publication: 4-Acetylbenzoic acid: hydrogen bonding and packing in a simple aromatic ε-keto acid
• Authors of publication: Lalancette, Roger A.; Malak, Muhammad H.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3640 - o3640
• a: 5.3887 ± 0.0003 Å
• b: 4.949 ± 0.0003 Å
• c: 28.1011 ± 0.0016 Å
• α: 90°
• β: 95.478 ± 0.004°
• γ: 90°
• Cell volume: 746 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.069
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes