Information card for entry 4126137

Structure parameters

• Formula: C77 H74.5 N8 O8.5
• Calculated formula: C77 H70.5 N8 O8.5
• Title of publication: Pyridyl-Acyl Hydrazone Rotaxanes and Molecular Shuttles.
• Authors of publication: Leigh, David A.; Marcos, Vanesa; Nalbantoglu, Tugrul; Vitorica-Yrezabal, Iñigo J; Yasar, F. Tuba; Zhu, Xiaokang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 20
• Pages of publication: 7104 - 7109
• a: 18.5033 ± 0.0009 Å
• b: 10.5908 ± 0.0005 Å
• c: 68.072 ± 0.002 Å
• α: 90°
• β: 91.094 ± 0.004°
• γ: 90°
• Cell volume: 13337.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.1161
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2452
• Weighted residual factors for all reflections included in the refinement: 0.2641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No