Information card for entry 7202351

Structure parameters

• Common name: Cholesterol-4iodophenol(2:1) cocrystal
• Chemical name: Cholesterol-4iodophenol(2:1) cocrystal
• Formula: C60 H97 I O3
• Calculated formula: C60 H92 I O3
• 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.Oc1ccc(I)cc1
• Title of publication: Co-crystal formation and the determination of absolute configuration
• Authors of publication: Bhatt, Prashant M.; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 1747
• a: 6.3022 ± 0.0004 Å
• b: 10.2952 ± 0.0006 Å
• c: 41.964 ± 0.003 Å
• α: 90°
• β: 91.032 ± 0.001°
• γ: 90°
• Cell volume: 2722.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No