Information card for entry 2018453

Structure parameters

• Common name: 2,2',4,4'-tetrahydroxybenzophenone dihydrate
• Chemical name: bis(2,4-dihydroxyphenyl)methanone dihydrate
• Formula: C13 H14 O7
• Calculated formula: C13 H14 O7
• SMILES: Oc1ccc(c(c1)O)C(=O)c1ccc(cc1O)O.O.O
• Title of publication: Pseudopolymorphism in hydroxybenzophenones: the dihydrate of 2,2',4,4'-tetrahydroxybenzophenone
• Authors of publication: Landre, I. M. R.; Martins, F. T.; Ellena, J. A.; Dos Santos, M. H.; Doriguetto, A. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o156 - o159
• a: 15.1394 ± 0.0004 Å
• b: 7.7629 ± 0.0003 Å
• c: 11.069 ± 0.0004 Å
• α: 90°
• β: 100.628 ± 0.002°
• γ: 90°
• Cell volume: 1278.58 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes