Information card for entry 4301752

Structure parameters

• Common name: PyacFeCl(THF)
• Chemical name: (1,5,9-trimesityldipyrromethenato)iron(II) chloride tetrahydrofuran adduct)
• Formula: C40 H45 Cl Fe N2 O
• Calculated formula: C40 H45 Cl Fe N2 O
• SMILES: [Fe]1(Cl)([O]2CCCC2)n2c(ccc2C(=c2[n]1c(cc2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 8.0636 ± 0.0015 Å
• b: 26.792 ± 0.004 Å
• c: 16.566 ± 0.003 Å
• α: 90°
• β: 96.779 ± 0.007°
• γ: 90°
• Cell volume: 3553.9 ± 1.1 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: 0.1352
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No