Information card for entry 4503536

Structure parameters

• Formula: C8 H8 O2
• Calculated formula: C8 H8 O2
• SMILES: C(=O)(c1ccc(O)cc1)C
• Title of publication: Polymorphism in 4′-Hydroxyacetophenone: Structure and Energetics
• Authors of publication: Bernardes, Carlos E. S.; Piedade, M. Fátima M.; Piedade, Manuel E. Minas da
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 2419
• a: 7.538 ± 0.002 Å
• b: 8.38 ± 0.002 Å
• c: 10.923 ± 0.003 Å
• α: 90°
• β: 94.248 ± 0.018°
• γ: 90°
• Cell volume: 688.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1122
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No