Information card for entry 1507094

Structure parameters

• Formula: C71 H124 N2 O36
• Calculated formula: C70.988 H124 N2 O35.994
• SMILES: [C@@H]12CC(C[C@@H](CC1)C12N=N1)O.O1[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)O[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]([C@H]7OC)OC)COC)[C@@H]([C@H]6OC)OC)COC)[C@@H]([C@H]5OC)OC)COC)[C@@H]([C@H]4OC)OC)COC)[C@@H]([C@H]3OC)OC)COC)[C@@H]([C@H]2OC)OC)COC)OC)OC
• Title of publication: Supramolecular recognition and structural elucidation of inclusion complexes of an achiral carbene precursor in beta- and permethylated beta-cyclodextrin.
• Authors of publication: Mieusset, Jean-Luc; Krois, Daniel; Pacar, Mirjana; Brecker, Lothar; Giester, Gerald; Brinker, Udo H.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 1967 - 1970
• a: 11.188 ± 0.002 Å
• b: 25.291 ± 0.002 Å
• c: 29.152 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8249 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No