Information card for entry 4133343

Structure parameters

• Formula: C70.2 H84.8 Cl1.5 N9 Ni O8.7
• Calculated formula: C70.2 H84.8 Cl1.5 N9 Ni O8.7
• Title of publication: Rotaxane-Based Transition Metal Complexes: Effect of the Mechanical Bond on Structure and Electronic Properties.
• Authors of publication: Cirulli, Martina; Kaur, Amanpreet; Lewis, James E. M.; Zhang, Zhihui; Kitchen, Jonathan A.; Goldup, Stephen M.; Roessler, Maxie M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 2
• Pages of publication: 879 - 889
• a: 17.6574 ± 0.0002 Å
• b: 19.5677 ± 0.0003 Å
• c: 22.0939 ± 0.0003 Å
• α: 79.326 ± 0.001°
• β: 79.151 ± 0.001°
• γ: 85.4 ± 0.001°
• Cell volume: 7359.47 ± 0.18 ų
• Cell temperature: 124.27 ± 0.1 K
• Ambient diffraction temperature: 124.27 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No