Information card for entry 1513212

Structure parameters

• Formula: C40 H70 N0 O40
• Calculated formula: C43 H70 O40
• SMILES: O[C@H]1[C@@H]([C@H]2O[C@@H]3O[C@H]([C@H](O[C@H]4[C@H]([C@@H]([C@@H](O[C@@H]5O[C@@H](CO)[C@H](O[C@H]6[C@H]([C@@H]([C@@H](O[C@H]7[C@H]([C@@H]([C@H]([C@H](CO)O7)O[C@@H]7O[C@@H](CO)[C@H](O[C@@H]1O[C@H]2CO)[C@H]([C@@H]7O)O)O)O)[C@H](CO)O6)O)O)[C@@H](O)[C@@H]5O)[C@@H](O4)CO)O)O)[C@H]([C@@H]3O)O)CO)O.O.O.O.O.O.O
• Title of publication: Macromolecular ensembles of cyclodextrin crystallohydrates and clathrates ‒ experimental and theoretical gas ‒ and condense phase study
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: International Journal of Biological Macromolecules
• Year of publication: 2014
• Journal volume: 64
• Pages of publication: 383 - 391
• a: 15.1417 ± 0.0013 Å
• b: 10.184 ± 0.001 Å
• c: 20.937 ± 0.002 Å
• α: 90°
• β: 110.926 ± 0.003°
• γ: 90°
• Cell volume: 3015.6 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0945
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2413
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No