Information card for entry 4309866

Structure parameters

• Formula: C14 H30 F6 Fe N4 O6 S2
• Calculated formula: C14 H30 F6 Fe N4 O6 S2
• SMILES: [Fe]123([N](CC[N]1(C)C)(CC[N]2(C)C)CC[N]3(C)C)OS(=O)(=O)C(F)(F)F.S(=O)(=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: 11.248 ± 0.007 Å
• b: 13.345 ± 0.006 Å
• c: 16.345 ± 0.011 Å
• α: 90°
• β: 95.17 ± 0.06°
• γ: 90°
• Cell volume: 2443 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No