Information card for entry 4023367

Structure parameters

• Formula: C66 H146 N4 O19 Si12
• Calculated formula: C66 H146 N4 O19 Si12
• SMILES: [Si](O[C@H]1[C@@H]2O[C@@H]([C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)CN=C=NC[C@H]1O[C@H](O[C@H]3O[C@@H]([C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)CN=C=NC[C@H]3O[C@H](O2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)(C)(C)C.O(CC)CC
• Title of publication: Synthesis, Structure, and Inclusion Capabilities of Trehalose-Based Cyclodextrin Analogues (Cyclotrehalans)
• Authors of publication: David Rodríguez-Lucena; Juan M. Benito; Eleuterio Álvarez; Carlos Jaime; Javier Perez-Mirón; Carmen Ortiz Mellet; José M. García Fernández
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 2967 - 2979
• a: 13.3853 ± 0.0003 Å
• b: 20.4715 ± 0.0004 Å
• c: 36.452 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9988.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No