Information card for entry 4065560

Structure parameters

• Common name: (dippe)Ni(CN)(4-methyl-1-naphthyl)
• Formula: C30 H49 N Ni O P2
• Calculated formula: C30 H49 N Ni O P2
• SMILES: [Ni]1([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(c1ccc(c2ccccc12)C)C#N.O1CCCC1
• Title of publication: C−CN Bond Activation of Aromatic Nitriles and Fluxionality of the η2-Arene Intermediates: Experimental and Theoretical Investigations
• Authors of publication: Li, Ting; García, Juventino J.; Brennessel, William W.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2430
• a: 8.482 ± 0.003 Å
• b: 8.847 ± 0.003 Å
• c: 20.004 ± 0.007 Å
• α: 101.472 ± 0.006°
• β: 95.752 ± 0.006°
• γ: 91.942 ± 0.007°
• Cell volume: 1461.5 ± 0.9 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No