Information card for entry 4122210

Structure parameters

• Formula: C44 H32 Cl2 Ni P2
• Calculated formula: C44 H32 Cl2 Ni P2
• SMILES: c12ccc3c(c1c1c(ccc4c1cccc4)[P]([Ni]([P]2(c1ccccc1)c1ccccc1)(Cl)Cl)(c1ccccc1)c1ccccc1)cccc3
• Title of publication: Ni(II) Tol-BINAP-Catalyzed Enantioselective Michael Reactions of β-Ketoesters and Unsaturated N-Acylthiazolidinethiones
• Authors of publication: Evans, David A.; Thomson, Regan J.; Franco, Francisco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 31
• Pages of publication: 10816 - 10817
• a: 11.647 ± 0.003 Å
• b: 11.647 ± 0.003 Å
• c: 26.381 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3578.7 ± 1.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No