Information card for entry 4301753

Structure parameters

• Common name: PyacFeCl(NAd)
• Chemical name: (1-(2-admantylamino-4,6-dimethylphenyl)-5,9-dimesityldipyrromethenato) iron(II) chloride
• Formula: C49.5 H60.75 Cl Fe N3 O0.88
• Calculated formula: C49.5 H60.75 Cl Fe N3 O0.875
• Title of publication: C-H Bond Amination from a Ferrous Dipyrromethene Complex
• Authors of publication: Evan R. King; Theodore A. Betley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2361 - 2363
• a: 13.5302 ± 0.0005 Å
• b: 18.9005 ± 0.0006 Å
• c: 18.6766 ± 0.0006 Å
• α: 90°
• β: 97.444 ± 0.002°
• γ: 90°
• Cell volume: 4735.9 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1596
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2432
• Weighted residual factors for all reflections included in the refinement: 0.2946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No