Information card for entry 4131547

Structure parameters

• Formula: C83 H73 Fe N3
• Calculated formula: C83 H73 Fe N3
• SMILES: [Fe]1([n]2c(=C(c3n1c(cc3)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)ccc2c1c(c2ccccc2)cc(cc1c1ccccc1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2.c1(ccccc1)C
• Title of publication: High-Spin Iron Imido Complexes Competent for C-H Bond Amination.
• Authors of publication: Wilding, Matthew J. T.; Iovan, Diana A.; Betley, Theodore A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 34
• Pages of publication: 12043 - 12049
• a: 13.519 ± 0.003 Å
• b: 16.325 ± 0.003 Å
• c: 16.53 ± 0.003 Å
• α: 85.219 ± 0.004°
• β: 68.727 ± 0.004°
• γ: 66.885 ± 0.004°
• Cell volume: 3119.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2304
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2381
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No