Information card for entry 4115075

Structure parameters

• Formula: C31 H50 Ni O2 P2 S
• Calculated formula: C31 H50 Ni O2 P2 S
• SMILES: [Ni]12([P](CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)S(=O)(=O)C2(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: 28.5875 ± 0.0018 Å
• b: 16.3013 ± 0.001 Å
• c: 16.8591 ± 0.0011 Å
• α: 90°
• β: 120.309 ± 0.001°
• γ: 90°
• Cell volume: 6782.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No