Information card for entry 7200312

Structure parameters

• Chemical name: 1,1-bis(4-hydroxyphenyl)cyclohexane 2-butanol clathrate
• Formula: C22 H30 O3
• Calculated formula: C22 H30 O3
• SMILES: Oc1ccc(C2(CCCCC2)c2ccc(O)cc2)cc1.OC(C)CC
• Title of publication: Selectivity of butanol isomers by enclathration
• Authors of publication: Linder, Peter W.; Nassimbeni, Luigi R.; Su, Hong
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 192
• a: 6.2995 ± 0.001 Å
• b: 28.658 ± 0.002 Å
• c: 10.9868 ± 0.001 Å
• α: 90°
• β: 102.579 ± 0.003°
• γ: 90°
• Cell volume: 1935.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.108
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No