Information card for entry 4022488

Structure parameters

• Formula: C48 H83 Br O40
• Calculated formula: C48 H70 Br O40
• SMILES: [C@H]12[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]8[C@H](O)[C@@H](O)[C@H](O1)[C@H](O8)COc1ccc(cc1)Br)[C@H](O7)CO)[C@H](O6)CO)[C@H](O5)CO)[C@H](O4)CO)[C@H](O3)CO)[C@H](O2)CO.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: 13.401 ± 0.003 Å
• b: 19.157 ± 0.005 Å
• c: 28.489 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7313 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2173
• Residual factor for significantly intense reflections: 0.1135
• Weighted residual factors for significantly intense reflections: 0.2754
• Weighted residual factors for all reflections included in the refinement: 0.3395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No