Information card for entry 4341874

Structure parameters

• Formula: C44 H67 N Ni O P2
• Calculated formula: C44 H67 N Ni O P2
• SMILES: [Ni]12([P](CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)OC(=N\c1c(C(C)C)cccc1C(C)C)/C2(c1ccccc1)c1ccccc1
• Title of publication: Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand.
• Authors of publication: Mindiola, Daniel J.; Waterman, Rory; Iluc, Vlad M.; Cundari, Thomas R.; Hillhouse, Gregory L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141201110357006
• a: 10.7036 ± 0.0006 Å
• b: 19.6052 ± 0.0011 Å
• c: 19.5099 ± 0.0011 Å
• α: 90°
• β: 98.521 ± 0.001°
• γ: 90°
• Cell volume: 4048.9 ± 0.4 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No