Information card for entry 4115074

Structure parameters

• Formula: C49 H70 Ni O2 P2
• Calculated formula: C49 H70 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)OC(=C(c1ccccc1)c1ccccc1)C2(c1ccccc1)c1ccccc1.O(CC)CC
• 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: 11.0813 ± 0.0007 Å
• b: 19.1413 ± 0.0012 Å
• c: 20.7297 ± 0.0013 Å
• α: 90°
• β: 94.054 ± 0.001°
• γ: 90°
• Cell volume: 4386 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 5
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No