Information card for entry 4112337

Structure parameters

• Common name: [Ni(dippe)(allyl)][Ph3BCNBPh3]
• Formula: C54 H67 B2 N Ni P2
• Calculated formula: C54 H67 B2 N Ni P2
• Title of publication: Kinetics, Thermodynamics, and Effect of BPh3 on Competitive C-C and C-H Bond Activation Reactions in the Interconversion of Allyl Cyanide by [Ni(dippe)]
• Authors of publication: Nicole M. Brunkan; Donna M. Brestensky; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3627 - 3641
• a: 10.954 ± 0.001 Å
• b: 20.4329 ± 0.0019 Å
• c: 21.847 ± 0.002 Å
• α: 90°
• β: 90.736 ± 0.002°
• γ: 90°
• Cell volume: 4889.4 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No