Information card for entry 4131546

Structure parameters

• Formula: C85 H80 Fe N3
• Calculated formula: C85 H80 Fe N3
• SMILES: [Fe]1([n]2c(ccc2c2c(c3ccccc3)cc(cc2c2ccccc2)c2ccccc2)=C(c2c(cc(cc2C)C)C)c2n1c(c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)cc2)=Nc1c(cc(cc1C)C)C.CCCCC.CCCCC
• 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: 13.4127 ± 0.0009 Å
• b: 15.9534 ± 0.001 Å
• c: 16.6919 ± 0.0011 Å
• α: 87.843 ± 0.001°
• β: 72.164 ± 0.001°
• γ: 82.17 ± 0.001°
• Cell volume: 3368.3 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100.03 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: 0.0779
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No