Information card for entry 4031151

Structure parameters

• Common name: none
• Chemical name: (+)-(2R,3R)-1,1,4,4-tetraphenylbutane-1,2,3,4-tetraol/ 4-methylcyclohexanone (1:1)
• Formula: C35 H38 O5
• Calculated formula: C35 H38 O5
• SMILES: c1(ccccc1)C(c1ccccc1)(O)[C@H](O)[C@@H](O)C(O)(c1ccccc1)c1ccccc1.C1(=O)CCC(CC1)C
• Title of publication: Clathrates of TETROL: Further Aspects of the Selective Inclusion of Methylcyclohexanones in Their Energetically Unfavorable Axial Methyl Conformations.
• Authors of publication: Barton, Benita; Caira, Mino R.; Hosten, Eric C.; McCleland, Cedric W.; Weitz, Selwyn
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7184 - 7192
• a: 8.181 ± 0.002 Å
• b: 9.952 ± 0.003 Å
• c: 10.163 ± 0.003 Å
• α: 79.296 ± 0.006°
• β: 68.813 ± 0.005°
• γ: 65.825 ± 0.005°
• Cell volume: 703.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No