Information card for entry 7107097

Structure parameters

• Formula: C162 H102 Cl N Na O85
• Calculated formula: C162 H102 Cl N Na O85
• SMILES: [C@H]12[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@H](O1)[C@@H](CO)O2)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O.OC[C@H]1O[C@H]2[C@@H]([C@@H](O)[C@@H]1O[C@H]1O[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](O[C@@H]8[C@@H]([C@H]([C@@H]([C@@H](CO)O8)O2)O)O)[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]1O)CO)O.O=C([O-])CCC(=O)N1CC23C4(C1)c1c5c6c2c2c7c8c9c%10c%11c%12c%13c%14c%15c%16c%12c%12c%10c8c8c%10c%12c%16c%12c%16c%15c%15c%14c%14c%17c%13c%11c%11c%13c%17c%17c(c4c%13c(c9%11)c37)c1c1c(c%15c3c%16c4c%12c%10c(c28)c6c4c5c13)c%14%17.O.[Cl-].[Na+].O
• Title of publication: Pseudorotaxane structure of a fullerene derivative-cyclodextrin 1:2 complex
• Authors of publication: Atsushi Ikeda; Ryota Aono; Naotake Maekubo; Shohei Katao; Jun-ichi Kikuchi; Motofusa Akiyama
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12795
• a: 28.664 ± 0.0008 Å
• b: 19.9202 ± 0.0006 Å
• c: 20.9345 ± 0.0006 Å
• α: 90°
• β: 131.918 ± 0.0007°
• γ: 90°
• Cell volume: 8894.6 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No