Information card for entry 4028901

Structure parameters

• Formula: C62 H99 N8 O54.5
• Calculated formula: C62 H54 N8 O54.5
• SMILES: O1[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@@H]([C@@H]1[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)[C@H](O)[C@H]2O)CO.C(#Cc1ccc(cc1)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)c1ccc(cc1)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Relative Rotational Motion between α-Cyclodextrin Derivatives and a Stiff Axle Molecule
• Authors of publication: Nishimura, Dai; Oshikiri, Tomoya; Takashima, Yoshinori; Hashidzume, Akihito; Yamaguchi, Hiroyasu; Harada, Akira
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2496 - 2502
• a: 13.1564 ± 0.0002 Å
• b: 17.7285 ± 0.0003 Å
• c: 35.5821 ± 0.0006 Å
• α: 90°
• β: 92.513 ± 0.0007°
• γ: 90°
• Cell volume: 8291.3 ± 0.2 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.3037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.458
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No