Information card for entry 4133337

Structure parameters

• Formula: C68 H82.5 Cl2 Cu N3 O10.25
• Calculated formula: C68 H82.5 Cl2 Cu N6 O10.25
• 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: 17.2694 ± 0.0003 Å
• b: 18.7541 ± 0.0003 Å
• c: 23.8381 ± 0.0004 Å
• α: 91.061 ± 0.001°
• β: 98.694 ± 0.001°
• γ: 109.472 ± 0.002°
• Cell volume: 7175.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 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: 0.1006
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2377
• Weighted residual factors for all reflections included in the refinement: 0.2517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No