Information card for entry 4336942

Structure parameters

• Formula: C26 H38 F6 Fe N4 O6 S2
• Calculated formula: C26 H38 F6 Fe N4 O6 S2
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[N](CC[N]3(Cc3[n]2cccc3)CC(C)(C)C)(Cc2[n]1cccc2)CC(C)(C)C
• Title of publication: C-H Oxidation by H2O2 and O2 Catalyzed by a Non-Heme Iron Complex with a Sterically Encumbered Tetradentate N-Donor Ligand
• Authors of publication: Qiao Zhang; John D. Gorden; Christian R. Goldsmith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13546 - 13554
• a: 30.947 ± 0.015 Å
• b: 14.85 ± 0.007 Å
• c: 23.242 ± 0.011 Å
• α: 90°
• β: 107.758 ± 0.009°
• γ: 90°
• Cell volume: 10172 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1444
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No