Information card for entry 4329886

Structure parameters

• Common name: 3
• Formula: C118 H94 Br2 Fe2 N4
• Calculated formula: C118 H94 Br2 Fe2 N4
• SMILES: [Fe]12(N(C(=CC(=[N]2c2c(cc(cc2c2ccccc2)c2ccccc2)c2ccccc2)C)C)c2c(cc(cc2c2ccccc2)c2ccccc2)c2ccccc2)[Br][Fe]2([Br]1)[N](=C(C)C=C(N2c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)C)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• 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: 13.4047 ± 0.0019 Å
• b: 15.512 ± 0.002 Å
• c: 23.28 ± 0.003 Å
• α: 94.763 ± 0.003°
• β: 98.136 ± 0.003°
• γ: 110.55 ± 0.002°
• Cell volume: 4440.8 ± 1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1193
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No