Information card for entry 4068033

Structure parameters

• Chemical name: [{(dippe)Ni}2(η2-Cα,Cβ- bis-(4-methyl styryl)ketone)]
• Formula: C47 H82 Ni2 O P4
• Calculated formula: C47 H82 Ni2 O P4
• SMILES: [Ni]12([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[CH](C(=O)[CH]1[Ni]3([P](CC[P]3(C(C)C)C(C)C)(C(C)C)C(C)C)[CH]=1c1ccc(cc1)C)=[CH]2c1ccc(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: 14.463 ± 0.002 Å
• b: 15.9234 ± 0.0015 Å
• c: 21.582 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4970.3 ± 1.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No