Information card for entry 4112336

Structure parameters

• Common name: Ni(dippe)(allyl)(CNBPh3)
• Formula: C36 H52 B N Ni P2
• Calculated formula: C36 H52 B N Ni P2
• SMILES: [Ni]123([P](C(C)C)(C(C)C)CC[P]1(C(C)C)C(C)C)(C#[N][B](c1ccccc1)(c1ccccc1)c1ccccc1)[CH2]=[CH]2C3
• 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: 14.7082 ± 0.0009 Å
• b: 14.3447 ± 0.0009 Å
• c: 17.1722 ± 0.0011 Å
• α: 90°
• β: 104.878 ± 0.001°
• γ: 90°
• Cell volume: 3501.6 ± 0.4 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: 0.0428
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No