Information card for entry 7115161

Structure parameters

• Formula: C68 H84 B5 F20 N5 O8
• Calculated formula: C68 H84 B4 F16 N5 O12
• Title of publication: [2]Rotaxane molecular shuttles employing 1,2-bis(pyridinium)ethane binding sites and dibenzo-24-crown-8 ethers
• Authors of publication: Loeb, Stephen J.; Wisner, James A.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 1939
• a: 40.78 ± 0.02 Å
• b: 15.808 ± 0.005 Å
• c: 12.336 ± 0.004 Å
• α: 90°
• β: 98.48 ± 0.02°
• γ: 90°
• Cell volume: 7865 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1982
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2451
• Weighted residual factors for all reflections included in the refinement: 0.2999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No