Information card for entry 7105974

Structure parameters

• Chemical name: 4-p-Hydroxyphenyl-2,2,4-trimethylchroman isopropanol clathrate
• Formula: C57 H68 O7
• Calculated formula: C57 H68 O7
• Title of publication: Temperature-dependent crystal structure of the isopropanol clathrate of Dianin's compound
• Authors of publication: Jackson J. Lee; Rebecca O. Fuller; Alexandre N. Sobolev; Henrik F. Clausen; Jacob Overgaard; George A. Koutsantonis; Bo B. Iversen; Mark A. Spackman
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2029
• a: 53.7098 ± 0.0013 Å
• b: 53.7098 Å
• c: 10.9911 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27458.6 ± 1 ų
• Cell temperature: 15 ± 2 K
• Ambient diffraction temperature: 15 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No