Information card for entry 4115072

Structure parameters

• Formula: C31 H50 Ni P2
• Calculated formula: C31 H50 Ni P2
• SMILES: [Ni]1([P](C(C)(C)C)(C(C)(C)C)CC[P]1(C(C)(C)C)C(C)(C)C)=C(c1ccccc1)c1ccccc1
• 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: 9.2052 ± 0.0006 Å
• b: 10.1306 ± 0.0006 Å
• c: 16.7175 ± 0.0011 Å
• α: 74.388 ± 0.001°
• β: 83.567 ± 0.001°
• γ: 81.31 ± 0.001°
• Cell volume: 1480.05 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No