Information card for entry 4121620

Structure parameters

• Formula: C62 H77 N5 O9
• Calculated formula: C62 H77 N5 O9
• Title of publication: An efficient approach to mechanically planar chiral rotaxanes.
• Authors of publication: Bordoli, Robert J.; Goldup, Stephen M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 13
• Pages of publication: 4817 - 4820
• a: 10.4088 ± 0.0007 Å
• b: 16.205 ± 0.0011 Å
• c: 33.6784 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5680.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No