Information card for entry 4105854

Structure parameters

• Common name: (ArDpme)H
• Chemical name: 5-mesityl-1,9-di(2,4,6-triphenylphenyl)dipyrromethene
• Formula: C84 H68 N2
• Calculated formula: C84 H68 N2
• SMILES: n1c(c2c(c3ccccc3)cc(c3ccccc3)cc2c2ccccc2)ccc1=C(c1c(cc(cc1C)C)C)c1[nH]c(c2c(cc(c3ccccc3)cc2c2ccccc2)c2ccccc2)cc1.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: 12.535 ± 0.0005 Å
• b: 13.6512 ± 0.0006 Å
• c: 20.425 ± 0.0008 Å
• α: 75.509 ± 0.002°
• β: 85.664 ± 0.002°
• γ: 65.022 ± 0.002°
• Cell volume: 3065.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.84 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No