Information card for entry 4109536

Structure parameters

• Common name: jontl01
• Chemical name: Ni(dippe)(CH2CN)Cl
• Formula: C16 H34 Cl N Ni P2
• Calculated formula: C16 H34 Cl N Ni P2
• SMILES: [Ni]1(Cl)([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)CC#N
• Title of publication: Experimental and Theoretical Examination of C-CN and C-H Bond Activations of Acetonitrile Using Zerovalent Nickel
• Authors of publication: Tülay A. Ateşin; Ting Li; Sébastien Lachaize; William W. Brennessel; Juventino J. García; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7562 - 7569
• a: 18.545 ± 0.004 Å
• b: 16.868 ± 0.003 Å
• c: 25.24 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7896 ± 3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No