Information card for entry 7051851

Structure parameters

• Common name: 9,9'(Biphenyl-4,4'-diyl)difluoren-9-ol.2(diethyl ether) clathrate
• Chemical name: 9,9'(Biphenyl-4,4'-diyl)difluoren-9-ol.2(diethyl ether) clathrate
• Formula: C46 H46 O4
• Calculated formula: C46 H46 O4
• SMILES: c1cccc2c1C(O)(c1ccc(cc1)c1ccc(cc1)C1(O)c3ccccc3c3ccccc13)c1ccccc21.O(CC)CC.O(CC)CC
• Title of publication: Selectivity and structure of mixed guest clathrates
• Authors of publication: le Roex, Tanya; Nassimbeni, Luigi R.; Weber, Edwin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 856
• a: 7.5658 ± 0.0002 Å
• b: 32.1197 ± 0.0008 Å
• c: 15.3726 ± 0.0005 Å
• α: 90°
• β: 99.269 ± 0.001°
• γ: 90°
• Cell volume: 3686.94 ± 0.18 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2121
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No