Information card for entry 4022491

Structure parameters

• Formula: C48 H80 N0 O37 Se
• Calculated formula: C48 H74 O37 Se
• SMILES: [Se](C[C@H]1O[C@@H]2O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@@H]6[C@H](O[C@H](O[C@@H]7[C@H](O[C@H](O[C@@H]8[C@H](O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO)c1ccccc1.O.O.O
• Title of publication: Supramolecular Self-Assemblies of β-Cyclodextrins with Aromatic Tethers: Factors Governing the Helical Columnar versus Linear Channel Superstructures
• Authors of publication: Yu Liu; Zhi Fan; Heng-Yi Zhang; Ying-Wei Yang; Fei Ding; Shuang-Xi Liu; Xue Wu; Takehiko Wada; Yoshihisa Inoue
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 8345 - 8352
• a: 22.074 ± 0.015 Å
• b: 22.074 ± 0.015 Å
• c: 28.61 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13938 ± 23 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.2826
• Residual factor for significantly intense reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.2722
• Weighted residual factors for all reflections included in the refinement: 0.3424
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No