Information card for entry 4308088

Structure parameters

• Formula: C24 H22 F6 Fe N4 O6 S2
• Calculated formula: C24 H22 F6 Fe N4 O6 S2
• SMILES: [Fe]123([n]4cccc5c4c(ccc5)[N]1(CC[N]2(c1cccc2c1[n]3ccc2)C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Ligand Topology Variations and the Importance of Ligand Field Strength in Non-Heme Iron Catalyzed Oxidations of Alkanes
• Authors of publication: Jason England; George J. P. Britovsek; Nitin Rabadia; Andrew J. P. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3752 - 3767
• a: 9.5484 ± 0.0003 Å
• b: 13.5201 ± 0.0004 Å
• c: 21.4401 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2767.82 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No