Information card for entry 2219029

Structure parameters

• Chemical name: 4-Hydroxy-4,4-diphenylbutan-2-one
• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: CC(=O)CC(c1ccccc1)(c1ccccc1)O
• Title of publication: 4-Hydroxy-4,4-diphenylbutan-2-one
• Authors of publication: Arnold, Dennis P.; McMurtrie, John C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1465
• a: 9.8619 ± 0.0002 Å
• b: 9.2015 ± 0.0002 Å
• c: 14.372 ± 0.0003 Å
• α: 90°
• β: 102.098 ± 0.002°
• γ: 90°
• Cell volume: 1275.21 ± 0.05 ų
• Cell temperature: 150 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes