Information card for entry 4109936

Structure parameters

• Formula: C27 H39 Br3 N2 Ni O4
• Calculated formula: C27 H39 Br3 N2 Ni O4
• SMILES: Brc1ccc(C[NH]2[C@@H]3CCCC[C@H]3[NH](Cc3ccc(Br)cc3)[Ni]32(OC(=CC(=[O]3)C)C)([OH]C)[OH]C)cc1.[Br-]
• Title of publication: Scope and Mechanism of Enantioselective Michael Additions of 1,3-Dicarbonyl Compounds to Nitroalkenes Catalyzed by Nickel(II)-Diamine Complexes
• Authors of publication: David A. Evans; Shizue Mito; Daniel Seidel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11583 - 11592
• a: 7.706 ± 0.005 Å
• b: 19.351 ± 0.012 Å
• c: 10.746 ± 0.007 Å
• α: 90°
• β: 102.946 ± 0.01°
• γ: 90°
• Cell volume: 1561.7 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No