Information card for entry 1551887

Structure parameters

• Formula: C72 H74 Br4 N4 O11
• Calculated formula: C72 H74 Br4 N4 O11
• Title of publication: Ring-through-ring molecular shuttling in a saturated [3]rotaxane
• Authors of publication: Kelong Zhu; Giorgio Baggi; Stephen J. Loeb
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 625 - 630
• a: 31.466 ± 0.002 Å
• b: 18.3593 ± 0.0012 Å
• c: 29.875 ± 0.002 Å
• α: 90°
• β: 126.405 ± 0.0019°
• γ: 90°
• Cell volume: 13890.4 ± 1.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2035
• Residual factor for significantly intense reflections: 0.1067
• Weighted residual factors for significantly intense reflections: 0.2366
• Weighted residual factors for all reflections included in the refinement: 0.2919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No