Information card for entry 7227777

Structure parameters

• Common name: γ-cyclodextrin-metal-organic framework
• Chemical name: catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)
• Formula: C48 H82 K2 O42
• Calculated formula: C48 H80 K2 O42
• SMILES: [C@H]12[C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O2)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O2)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O2)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O2)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O2)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O2)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O2)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O2)O1.[K+].O.[K+].O
• Title of publication: Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
• Authors of publication: Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 9086 - 9091
• a: 31.3031 ± 0.0011 Å
• b: 31.3031 ± 0.0011 Å
• c: 31.3031 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 30673.4 ± 1.9 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Ambient diffracton pressure: 250000 kPa
• Number of distinct elements: 4
• Space group number: 211
• Hermann-Mauguin space group symbol: I 4 3 2
• Hall space group symbol: I 4 2 3
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2583
• Weighted residual factors for all reflections included in the refinement: 0.2807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No