Information card for entry 7150103

Structure parameters

• Formula: C136 H191 N2 Na7 O69 S8
• Calculated formula: C132 H134 N2 Na7 O67.5 S8
• SMILES: [C@@H]12[C@H](O)[C@H]([C@@H]([C@H](O1)CSc1ccc(cc1)C(=O)[O-])O[C@H]1O[C@H](CSc3ccc(C(=O)[O-])cc3)[C@@H](O[C@H]3O[C@H](CSc4ccc(C(=O)[O-])cc4)[C@@H](O[C@H]4O[C@H](CSc5ccc(C(=O)[O-])cc5)[C@H]([C@H](O)[C@H]4O)O[C@H]4O[C@H](CSc5ccc(C(=O)[O-])cc5)[C@@H](O[C@H]5O[C@H](CSc6ccc(C(=O)[O-])cc6)[C@@H](O[C@H]6O[C@H](CSc7ccc(C(=O)[O-])cc7)[C@@H](O[C@@H]7[C@@H]([C@H]([C@H](O2)[C@@H](CSc2ccc(cc2)C(=O)[O-])O7)O)O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)O.C1COCCN1[C@H]1C[C@@]2([C@H]3CC[C@@]4([C@@H](OC(=O)C)[C@@H]([N+]5(CCCC5)CC=C)C[C@H]4[C@@H]3CC[C@H]2C[C@@H]1O)C)C.[Na+].O.O.O.[Na+].O.O.O.[Na+].[Na+].O.O.[Na+].[Na+].O.O.O.O.[Na+].O.O.O.O
• 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: 25.9377 ± 0.0017 Å
• b: 31.857 ± 0.002 Å
• c: 26.5255 ± 0.0018 Å
• α: 90°
• β: 106.746 ± 0.002°
• γ: 90°
• Cell volume: 20988 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2131
• Residual factor for significantly intense reflections: 0.1806
• Weighted residual factors for significantly intense reflections: 0.4369
• Weighted residual factors for all reflections included in the refinement: 0.4681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.979
• Diffraction radiation wavelength: 0.6883 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No