Information card for entry 4134543

Structure parameters

• Formula: C55 H53 Br Cl8 N6 Ni2
• Calculated formula: C55 H53 Br Cl8 N6 Ni2
• 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: 13.2136 ± 0.0006 Å
• b: 17.6293 ± 0.0005 Å
• c: 24.0942 ± 0.0011 Å
• α: 90°
• β: 102.685 ± 0.004°
• γ: 90°
• Cell volume: 5475.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No