Information card for entry 4131684

Structure parameters

• Formula: C76 H62 Fe N3
• Calculated formula: C76 H62 Fe N3
• 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: 42.4313 ± 0.0018 Å
• b: 42.4313 ± 0.0018 Å
• c: 15.8882 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 28605 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1467
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2592
• Weighted residual factors for all reflections included in the refinement: 0.2799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No