Information card for entry 4065565

Structure parameters

• Common name: Ni(dippe)(CN)(2-CN-C6H4)
• Formula: C22 H36 N2 Ni P2
• Calculated formula: C22 H36 N2 Ni P2
• SMILES: [Ni]1([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(c1c(cccc1)C#N)C#N
• 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: 8.5767 ± 0.0015 Å
• b: 18.769 ± 0.003 Å
• c: 14.628 ± 0.003 Å
• α: 90°
• β: 97.356 ± 0.004°
• γ: 90°
• Cell volume: 2335.4 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1204
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No