Information card for entry 4118757

Structure parameters

• Formula: C49 H61 Fe N3 O
• Calculated formula: C49 H61 Fe N3 O
• SMILES: O(CC)CC.[Fe]123([N](=C(C)c4[n]1c(ccc4)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1c1ccccc31
• Title of publication: Oxidative Addition of Carbon-Carbon Bonds with a Redox-Active Bis(imino)pyridine Iron Complex
• Authors of publication: Jonathan M. Darmon; S. Chantal E. Stieber; Kevin T. Sylvester; Ignacio Fernández; Emil Lobkovsky; Scott P. Semproni; Eckhard Bill; Karl Wieghardt; Serena DeBeer; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17125 - 17137
• a: 13.3363 ± 0.0008 Å
• b: 17.3169 ± 0.0012 Å
• c: 19.2559 ± 0.0013 Å
• α: 90°
• β: 107.706 ± 0.003°
• γ: 90°
• Cell volume: 4236.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No