Information card for entry 4102651

Structure parameters

• Formula: C58 H52 Cl2 N4 O4 Pd
• Calculated formula: C58 H52 Cl2 N4 O4 Pd
• SMILES: C1(N(C2C(=O)c3c(C(=O)C=2N1c1c(cc(cc1C)C)C)cccc3)c1c(cc(cc1C)C)C)=[Pd](Cl)(=C1N(C2=C(C(=O)c3c(C2=O)cccc3)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)Cl
• Title of publication: Arrested Catalysis: Controlling Kumada Coupling Activity via a Redox-Active N-Heterocyclic Carbene
• Authors of publication: Andrew G. Tennyson; Vincent M. Lynch; Christopher W. Bielawski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9420 - 9429
• a: 14.5799 ± 0.0005 Å
• b: 27.869 ± 0.001 Å
• c: 15.8661 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6446.8 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No