Information card for entry 1504601

Structure parameters

• Formula: C66 H88 N4 O39.5
• Calculated formula: C66 H88 N4 O39.5
• SMILES: O1[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O2)CO)CO)CO)CO)CO)[C@H]1CO.O=C(Nc1cc(cc(c1)C)C)c1ccc(N=Nc2ccc(cc2)C(=O)Nc2cc(cc(c2)C)C)cc1.O.O.O.O.O.O.O.O
• Title of publication: Molecular fibers and wires in solid-state and solution self-assemblies of cyclodextrin [2]rotaxanes.
• Authors of publication: Maniam, Subashani; Cieslinski, Marta M.; Lincoln, Stephen F.; Onagi, Hideki; Steel, Peter J.; Willis, Anthony C.; Easton, Christopher J.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1885 - 1888
• a: 13.6286 ± 0.0005 Å
• b: 16.304 ± 0.0005 Å
• c: 34.1699 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7592.6 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0735
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No