Information card for entry 4022492

Structure parameters

• Formula: C49 H90 O45
• Calculated formula: C49 H74 O44.5
• SMILES: O=C(OC[C@H]1[C@H]2[C@H]([C@@H]([C@H](O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]4[C@H]([C@@H]([C@H](O[C@@H]5[C@H]([C@@H]([C@H](O[C@@H]6[C@H]([C@@H]([C@H](O[C@@H]7[C@H]([C@@H]([C@H](O[C@@H]8[C@H]([C@@H]([C@H](O2)O[C@H]8CO)O)O)O[C@H]7CO)O)O)O[C@H]6CO)O)O)O[C@H]5CO)O)O)O[C@H]4CO)O)O)O[C@H]3CO)O)O)O1)O)O)c1ccc(O)cc1.O.O.O.O.O.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: 19.21 ± 0.02 Å
• b: 24.62 ± 0.03 Å
• c: 15.707 ± 0.019 Å
• α: 90°
• β: 109.97 ± 0.03°
• γ: 90°
• Cell volume: 6982 ± 14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.3059
• Residual factor for significantly intense reflections: 0.1248
• Weighted residual factors for significantly intense reflections: 0.2469
• Weighted residual factors for all reflections included in the refinement: 0.3366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No