Information card for entry 4068035

Structure parameters

• Chemical name: [(dippe)Ni(η2-Cα,Cβ-dibenzylideneacetone)]
• Formula: C31 H46 Ni O P2
• Calculated formula: C31 H46 Ni O P2
• SMILES: c1(ccccc1)[CH]1=[CH]2[C](=O)(/C=C/c3ccccc3)[Ni]312[P](CC[P]3(C(C)C)C(C)C)(C(C)C)C(C)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: 15.4669 ± 0.0004 Å
• b: 9.5163 ± 0.0003 Å
• c: 20.2315 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2977.8 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No