Information card for entry 4105853

Structure parameters

• Formula: C46 H65 Cl Fe N2 O2
• Calculated formula: C46 H65 Cl Fe N2 O2
• SMILES: [Fe]1(Cl)([O](CC)CC)[n]2c(=C(c3n1c(cc3)C13CC4CC(C1)CC(C3)C4)c1c(cc(cc1C)C)C)ccc2C12CC3CC(C1)CC(C2)C3.O(CC)CC
• Title of publication: Catalytic C-H Bond Amination from High-Spin Iron Imido Complexes
• Authors of publication: Evan R. King; Elisabeth T. Hennessy; Theodore A. Betley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4917 - 4923
• a: 14.497 ± 0.003 Å
• b: 16.196 ± 0.003 Å
• c: 18.331 ± 0.003 Å
• α: 90°
• β: 106.605 ± 0.003°
• γ: 90°
• Cell volume: 4124.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No