Information card for entry 2005180

Structure parameters

• Chemical name: 2,2'-biphenol monohydrate
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: Oc1ccccc1c1ccccc1O.O
• Title of publication: 2,2'-Biphenol Monohydrate
• Authors of publication: Chen, X.-M.; Luo, G.-B.; Tong, M.-L.; Zhou, Z.-Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1727 - 1729
• a: 9.808 ± 0.001 Å
• b: 11.591 ± 0.002 Å
• c: 17.86 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2030.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections: 0.1422
• Weighted residual factors for significantly intense reflections: 0.1211
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No