Information card for entry 4065564

Structure parameters

• Common name: (dippe)Ni(9-cyanophenanthrene)
• Formula: C29 H41 N Ni P2
• Calculated formula: C29 H41 N Ni P2
• SMILES: [Ni]12([c]3([cH]1c1ccccc1c1ccccc31)C#N)[P](C(C)C)(C(C)C)CC[P]2(C(C)C)C(C)C
• 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: 10.4043 ± 0.0009 Å
• b: 16.1151 ± 0.0015 Å
• c: 17.189 ± 0.0015 Å
• α: 90°
• β: 107.045 ± 0.001°
• γ: 90°
• Cell volume: 2755.4 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No