Information card for entry 7150104

Structure parameters

• Formula: C104 H83 Na8 O63 S8
• Calculated formula: C104 H88 Na8 O59.52 S8
• SMILES: [Na+].O.O.[Na+].O[C@H]1[C@H]2O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]4[C@H](O)[C@H]([C@H](O[C@@H]4CSc4ccc(cc4)C(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]5[C@@H]([C@H]([C@H](O[C@@H]5CSc5ccc(cc5)C(=O)[O-])O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CSc6ccc(cc6)C(=O)[O-])O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]([C@@H]1O)[C@@H](CSc1ccc(cc1)C(=O)[O-])O2)O[C@@H]6CSc1ccc(cc1)C(=O)[O-])O)O)O)O)O[C@@H]5CSc1ccc(cc1)C(=O)[O-])O)O)O)O)O[C@@H]4CSc1ccc(cc1)C(=O)[O-])O)O)O)O[C@@H]3CSc1ccc(cc1)C(=O)[O-])O)O.O.O.O.O.[Na+].O.O.[Na+].[Na+].O.O.O.O.[Na+].[Na+].[Na+]
• Title of publication: Mutual induced fit in cyclodextrin-rocuronium complexes.
• Authors of publication: Cooper, Alan; Nutley, Margaret; MacLean, Elizabeth J.; Cameron, Ken; Fielding, Lee; Mestres, Jordi; Palin, Ronald
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1863 - 1871
• a: 23.135 ± 0.002 Å
• b: 23.135 ± 0.002 Å
• c: 31.904 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17076 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 97
• Hermann-Mauguin space group symbol: I 4 2 2
• Hall space group symbol: I 4 2
• Residual factor for all reflections: 0.2
• Residual factor for significantly intense reflections: 0.1842
• Weighted residual factors for significantly intense reflections: 0.4216
• Weighted residual factors for all reflections included in the refinement: 0.4435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.939
• Diffraction radiation wavelength: 0.6883 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No