Information card for entry 4133341

Structure parameters

• Formula: C70 H83.5 Cu F6 N9 O2.25 P
• Calculated formula: C70 H83.5 Cu F6 N9 O2.25 P
• 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: 11.4007 ± 0.0002 Å
• b: 15.078 ± 0.0003 Å
• c: 22.0734 ± 0.0004 Å
• α: 107.853 ± 0.002°
• β: 93.183 ± 0.002°
• γ: 108.418 ± 0.002°
• Cell volume: 3377.56 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No