Information card for entry 4065562

Structure parameters

• Common name: (dippe)Ni(h2-1,4-dicyanonaphthalene)
• Formula: C26 H38 N2 Ni P2
• Calculated formula: C26 H38 N2 Ni P2
• SMILES: [Ni]12([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[C]1(=[CH]2C=C(c2ccccc12)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: 10.3484 ± 0.0011 Å
• b: 16.1122 ± 0.0017 Å
• c: 16.7162 ± 0.0018 Å
• α: 71.985 ± 0.002°
• β: 81.383 ± 0.002°
• γ: 77.661 ± 0.002°
• Cell volume: 2578.8 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No