Information card for entry 7240608

Structure parameters

• Formula: C64 H109 O8
• Calculated formula: C64 H109 O8
• 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](CC[C@H](C(C)C)CC)C)C)C1)C.O[C@H]1CC[C@]2(C(C1)=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C.O=C(O)[C@@]1(OC(=O)[C@@H](O)C1)C.O
• Title of publication: Crystal Engineering of Nutraceutical Phytosterols: New Cocrystal Solid-Solutions
• Authors of publication: Prohens, Rafel; Barbas, Rafael; Bofill, Lidia; de Sande, Dafne; Font-Bardia, Merce
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 77.42 ± 0.02 Å
• b: 7.6086 ± 0.0018 Å
• c: 9.924 ± 0.003 Å
• α: 90°
• β: 90.948 ± 0.007°
• γ: 90°
• Cell volume: 5845 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.158
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No