Information card for entry 4131544

Structure parameters

• Formula: C86 H79 Fe N6
• Calculated formula: C86 H79 Fe N6
• SMILES: [Fe]12([n]3c(=C(c4n1c(c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)cc4)c1c(cc(cc1C)C)C)ccc3c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)N(N=NN2C12CC3CC(C2)CC(C1)C3)C12CC3CC(C1)CC(C2)C3
• 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: 18.529 ± 0.008 Å
• b: 18.634 ± 0.008 Å
• c: 47.04 ± 0.02 Å
• α: 90°
• β: 98.769 ± 0.007°
• γ: 90°
• Cell volume: 16052 ± 12 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1586
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.3064
• Weighted residual factors for all reflections included in the refinement: 0.3463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No