Information card for entry 4134545

Structure parameters

• Formula: C77 H99 K N8 Ni2 O8
• Calculated formula: C77 H99 K N8 Ni2 O8
• Title of publication: Competing H2 versus Intramolecular C-H Activation at a Dinuclear Nickel Complex via Metal-Metal Cooperative Oxidative Addition.
• Authors of publication: Stevens, Hendrik; Duan, Peng-Cheng; Dechert, Sebastian; Meyer, Franc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 15.3579 ± 0.0003 Å
• b: 17.4833 ± 0.0002 Å
• c: 27.2615 ± 0.0005 Å
• α: 90°
• β: 95.238 ± 0.001°
• γ: 90°
• Cell volume: 7289.3 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No