Information card for entry 2017805

Structure parameters

• Common name: 3,4-dihydroxybenzophenone monohydrate
• Chemical name: (3,4-dihydroxyphenyl)(phenyl)methanone monohydrate
• Formula: C13 H12 O4
• Calculated formula: C13 H12 O4
• SMILES: c1(cc(c(cc1)O)O)C(=O)c1ccccc1.O
• Title of publication: A monohydrate pseudopolymorph of 3,4-dihydroxybenzophenone and the role of water in the crystal assembly of benzophenones
• Authors of publication: Landre, I. M. R.; Souza, T. E.; Corrêa, R. S.; Martins, F. T.; Doriguetto, A. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o463 - o465
• a: 4.292 ± 0.0001 Å
• b: 23.2084 ± 0.0007 Å
• c: 11.4552 ± 0.0003 Å
• α: 90°
• β: 95.393 ± 0.002°
• γ: 90°
• Cell volume: 1136.01 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0769
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes