Information card for entry 4115073

Structure parameters

• Formula: C22 H46 N2 Ni O2 P2
• Calculated formula: C22 H46 N2 Ni O2 P2
• SMILES: [Ni]12([P](C(C)(C)C)(C(C)(C)C)CC[P]1(C(C)(C)C)C(C)(C)C)N=N2=CC(=O)OCC
• Title of publication: Synthesis, Structure, and Reactions of a Three-Coordinate Nickel-Carbene Complex, {1,2-Bis(di-tert-butylphosphino)ethane}NiCPh2
• Authors of publication: Daniel J. Mindiola; Gregory L. Hillhouse
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9976 - 9977
• a: 26.4905 ± 0.0012 Å
• b: 26.4905 ± 0.0012 Å
• c: 20.5306 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12477.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No