Information card for entry 4309865

Structure parameters

• Formula: C18 H22 F6 Fe N4 O6 S2
• Calculated formula: C18 H22 F6 Fe N4 O6 S2
• SMILES: [Fe]123([n]4ccccc4C[N]1(Cc1cccc[n]21)CC[N]3(C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Non-heme Iron(II) Complexes Containing Tripodal Tetradentate Nitrogen Ligands and Their Application in Alkane Oxidation Catalysis
• Authors of publication: George J. P. Britovsek; Jason England; Andrew J. P. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8125 - 8134
• a: 11.768 ± 0.004 Å
• b: 26.186 ± 0.007 Å
• c: 8.497 ± 0.003 Å
• α: 90°
• β: 92.57 ± 0.03°
• γ: 90°
• Cell volume: 2615.8 ± 1.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0683
• 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