Information card for entry 7120272

Structure parameters

• Formula: C56 H87 N O43
• Calculated formula: C56 H87 N O43
• SMILES: O1[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2CN1C(=O)c2ccccc2C1=O.O.O
• Title of publication: Functionalised cyclodextrin-based metal-organic frameworks
• Authors of publication: Hartlieb, Karel J.; Peters, Aaron William; Wang, Timothy C.; Deria, Pravas; Farha, Omar; Hupp, J. T.; Stoddart, J. Fraser
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.9905 ± 0.0008 Å
• b: 16.4042 ± 0.0011 Å
• c: 37.7 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7415.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.91 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2317
• Weighted residual factors for all reflections included in the refinement: 0.2397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No