Information card for entry 2300385

Structure parameters

• Common name: Benzophenone
• Formula: C13 H10 O
• Calculated formula: C13 H10 O
• SMILES: O=C(c1ccccc1)c1ccccc1
• Title of publication: Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone
• Authors of publication: Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2013
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 656 - 662
• a: 7.7145 ± 0.0015 Å
• b: 10.2301 ± 0.0015 Å
• c: 12.0269 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 949.2 ± 0.3 ų
• Cell temperature: 70 ± 2 K
• Ambient diffraction temperature: 70 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes