Information card for entry 4502852

Structure parameters

• Common name: 2:1:1 Cholesterol: Benzyl alcohol hydrate
• Formula: C61 H102 O4
• Calculated formula: C61 H102 O4
• SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)C.O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)C.OCc1ccccc1.O
• Title of publication: Tracking the Structural Changes in a Series of Cholesterol Solvates
• Authors of publication: Galloway, Rhona J.; Raza, Syed A.; Young, Robert D.; Oswald, Iain D. H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 231
• a: 15.699 ± 0.002 Å
• b: 7.5133 ± 0.0009 Å
• c: 23.492 ± 0.003 Å
• α: 90°
• β: 94.643 ± 0.009°
• γ: 90°
• Cell volume: 2761.8 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No