Information card for entry 4133338

Structure parameters

• Formula: C68.5 H83.75 Cl2 Co N6 O10.38
• Calculated formula: C68.5 H83.75 Cl2 Co N6 O10.375
• 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: 14.16695 ± 0.00019 Å
• b: 15.3447 ± 0.0002 Å
• c: 33.0606 ± 0.0004 Å
• α: 80.6174 ± 0.001°
• β: 78.6057 ± 0.001°
• γ: 85.0442 ± 0.0011°
• Cell volume: 6940.15 ± 0.16 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: 0.0582
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No