Information card for entry 4109537

Structure parameters

• Common name: jontl04
• Chemical name: Ni(dippe)(CH3CNBEt3)
• Formula: C22 H50 B N Ni P2
• Calculated formula: C22 H50 B N Ni P2
• SMILES: [Ni]12([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[N](=C2C)[B](CC)(CC)CC
• 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: 9.0897 ± 0.0013 Å
• b: 20.487 ± 0.003 Å
• c: 43.135 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8033 ± 2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No