Information card for entry 4308089

Structure parameters

• Formula: C25 H24 F6 Fe N4 O6 S2
• Calculated formula: C25 H24 F6 Fe N4 O6 S2
• SMILES: [Fe]123([n]4cccc5c4c(ccc5)[N]1(CCC[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: 9.614 ± 0.0004 Å
• b: 16.817 ± 0.0007 Å
• c: 19.3532 ± 0.0007 Å
• α: 73.806 ± 0.003°
• β: 78.501 ± 0.003°
• γ: 80.9 ± 0.003°
• Cell volume: 2927 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No