Information card for entry 4068036

Structure parameters

• Chemical name: [(dippe)Ni(η2-Cα,Cβ- bis-(4-methyl styryl)ketone)]
• Formula: C33 H50 Ni O P2
• Calculated formula: C33 H50 Ni O P2
• SMILES: [Ni]123([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[C](=O)(/C=C/c1ccc(cc1)C)[CH]2=[CH]3c1ccc(cc1)C
• Title of publication: Nickel-Catalyzed Alkylation and Transfer Hydrogenation of α,β-Unsaturated Enones with Methanol
• Authors of publication: Castellanos-Blanco, Nahury; Flores-Alamo, Marcos; García, Juventino J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 680
• a: 8.1474 ± 0.0002 Å
• b: 8.7859 ± 0.0002 Å
• c: 22.8434 ± 0.0008 Å
• α: 81.053 ± 0.003°
• β: 85.32 ± 0.002°
• γ: 83.291 ± 0.002°
• Cell volume: 1600.87 ± 0.08 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 2 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: 0.0485
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No