Information card for entry 4501637

Structure parameters

• Formula: C8 H11 O3.5
• Calculated formula: C8 H11 O3.5
• Title of publication: Structure and Energetics of a New Hydrate of 4′-Hydroxyacetophenone
• Authors of publication: Bernardes, Carlos E. S.; Piedade, M. Fátima M.; Minas da Piedade, Manuel E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 3070
• a: 5.7749 ± 0.0004 Å
• b: 7.2971 ± 0.0005 Å
• c: 10.2251 ± 0.0007 Å
• α: 76.308 ± 0.004°
• β: 84.513 ± 0.004°
• γ: 77.722 ± 0.004°
• Cell volume: 408.6 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No