Information card for entry 4112335

Structure parameters

• Common name: Ni(dippe)(trans-crotonitrile)
• Formula: C18 H37 N Ni P2
• Calculated formula: C18 H37 N Ni P2
• SMILES: [Ni]12([P](C(C)C)(C(C)C)CC[P]1(C(C)C)C(C)C)[CH](C#N)=[CH]2C
• 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: 8.4392 ± 0.0005 Å
• b: 10.3744 ± 0.0006 Å
• c: 14.1944 ± 0.0008 Å
• α: 100.365 ± 0.001°
• β: 104.927 ± 0.001°
• γ: 109.695 ± 0.001°
• Cell volume: 1080.87 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No