Information card for entry 7114919

Structure parameters

• Formula: C66 H80 O38
• Calculated formula: C66 O38
• SMILES: [C@H]12O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]7[C@@H]([C@H]([C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2CO)[C@H](O7)CO)O)O)[C@H](O6)CO)O)O)[C@H](O5)CO)O)O)[C@H](O4)CO)O)O)[C@H](O3)CO)O)O.c1c(cc(cc1c1ccc(cc1)/C=C/c1ccc(cc1)c1cc(cc(c1)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• Title of publication: Synthesis of fluorescent stilbene and tolan rotaxanes by Suzuki coupling
• Authors of publication: Stanier, Carol A.; O’Connell, Michael J.; Anderson, Harry L.; Clegg, William
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 493
• a: 20.767 ± 0.005 Å
• b: 13.96 ± 0.003 Å
• c: 28.085 ± 0.007 Å
• α: 90°
• β: 107.479 ± 0.003°
• γ: 90°
• Cell volume: 7766 ± 3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.168
• Residual factor for significantly intense reflections: 0.1638
• Weighted residual factors for significantly intense reflections: 0.3911
• Weighted residual factors for all reflections included in the refinement: 0.3941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.6942 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No