Information card for entry 4329889

Structure parameters

• Common name: 6H
• Formula: C67 H65 Fe N3
• Calculated formula: C67 H65 Fe N3
• SMILES: [Fe]1(N(C(=CC(=[N]1c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)C)C)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)Nc1c(cc(cc1C)C)C.CCCCC
• Title of publication: Ligand Effects on Hydrogen Atom Transfer from Hydrocarbons to Three-Coordinate Iron Imides
• Authors of publication: Ryan E. Cowley; Patrick L. Holland
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8352 - 8361
• a: 17.0483 ± 0.0017 Å
• b: 13.7677 ± 0.0014 Å
• c: 21.744 ± 0.002 Å
• α: 90°
• β: 90.2 ± 0.002°
• γ: 90°
• Cell volume: 5103.6 ± 0.9 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No