Information card for entry 4131685

Structure parameters

• Formula: C76 H63 Fe N3
• Calculated formula: C76 H63 Fe N3
• SMILES: [Fe]1([n]2c(c3c(c4ccccc4)cc(cc3c3ccccc3)c3ccccc3)ccc2=C(c2n1c(c1c(cc(c3ccccc3)cc1c1ccccc1)c1ccccc1)cc2)c1c(cc(cc1C)C)C)Nc1ccc(cc1)C(C)(C)C
• Title of publication: Direct Comparison of C-H Bond Amination Efficacy through Manipulation of Nitrogen-Valence Centered Redox: Imido versus Iminyl.
• Authors of publication: Wilding, Matthew J. T.; Iovan, Diana A.; Wrobel, Alexandra T.; Lukens, James T.; MacMillan, Samantha N.; Lancaster, Kyle M.; Betley, Theodore A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 41
• Pages of publication: 14757 - 14766
• a: 14.694 ± 0.003 Å
• b: 15.145 ± 0.003 Å
• c: 16.966 ± 0.004 Å
• α: 68.051 ± 0.003°
• β: 84.136 ± 0.003°
• γ: 79.987 ± 0.003°
• Cell volume: 3445.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.05 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: 0.165
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2473
• Weighted residual factors for all reflections included in the refinement: 0.2798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No