Information card for entry 4105856

Structure parameters

• Common name: ((ArDpme)FeCl(NC6H5))2
• Chemical name: bis(5-mesityl-1,9-di(2,4,6-triphenylphenyl)dipyrromethenato) diiron(III) dichloride mu-(N-imidocyclohexa-2,5-dien-1-yl)anilide
• Formula: C168 H132 Cl2 Fe2 N6
• Calculated formula: C168 H132 Cl2 Fe2 N6
• SMILES: Cl[Fe]1(n2c(c3c(c4ccccc4)cc(cc3c3ccccc3)c3ccccc3)ccc2C(c2c(C)cc(cc2C)C)=c2[n]1c(cc2)c1c(c2ccccc2)cc(c2ccccc2)cc1c1ccccc1)N=C1C=CC(N([Fe]2(Cl)[n]3c(ccc3c3c(cc(c4ccccc4)cc3c3ccccc3)c3ccccc3)=C(c3c(cc(C)cc3C)C)c3n2c(c2c(c4ccccc4)cc(cc2c2ccccc2)c2ccccc2)cc3)c2ccccc2)C=C1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Catalytic C-H Bond Amination from High-Spin Iron Imido Complexes
• Authors of publication: Evan R. King; Elisabeth T. Hennessy; Theodore A. Betley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4917 - 4923
• a: 14.4691 ± 0.0012 Å
• b: 21.4975 ± 0.0018 Å
• c: 23.56 ± 0.002 Å
• α: 94.342 ± 0.001°
• β: 93.778 ± 0.001°
• γ: 102.927 ± 0.001°
• Cell volume: 7096.2 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No