Information card for entry 4068034

Structure parameters

• Chemical name: [{(dippe)Ni}2(ηe2-Cα,Cβ-bis-(4-methoxybenzylidene)acetone)]
• Formula: C47 H82 Ni2 O3 P4
• Calculated formula: C47 H82 Ni2 O3 P4
• SMILES: c1(ccc(cc1)OC)[CH]1=[CH](C(=O)[CH]2=[CH](c3ccc(cc3)OC)[Ni]32[P](C(C)C)(C(C)C)CC[P]3(C(C)C)C(C)C)[Ni]21[P](C(C)C)(C(C)C)CC[P]2(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: 12.2168 ± 0.0004 Å
• b: 32.5462 ± 0.001 Å
• c: 12.9459 ± 0.0005 Å
• α: 90°
• β: 100.724 ± 0.004°
• γ: 90°
• Cell volume: 5057.5 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0954
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No