Information card for entry 1513211

Structure parameters

• Formula: C43 H70 O39
• Calculated formula: C43 H70 O39
• SMILES: O.O1[C@@H]2C[C@@H](CO)[C@H](O[C@@H]3O[C@H]([C@H](O[C@@H]4O[C@H]([C@H](O[C@@H]5O[C@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O[C@@H]8O[C@H]([C@H]1[C@@H](O)[C@@H]8O)CO)[C@@H](O)[C@@H]7O)CO)[C@H]([C@@H]6O)O)CO)[C@@H](O)[C@@H]5O)CO)[C@@H](O)[C@@H]4O)CO)[C@@H](O)[C@@H]3O)CO)[C@@H](O)[C@@H]2O.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: 15.1625 ± 0.0012 Å
• b: 10.255 ± 0.0008 Å
• c: 20.9687 ± 0.0017 Å
• α: 90°
• β: 110.479 ± 0.003°
• γ: 90°
• Cell volume: 3054.4 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1089
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.26
• Weighted residual factors for all reflections included in the refinement: 0.279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No