Information card for entry 7001634

Structure parameters

• Formula: C20 H16 F6 Fe N2 O8 S2
• Calculated formula: C20 H16 F6 Fe N2 O8 S2
• SMILES: [Fe]123([n]4ccccc4C[O]1c1ccccc1[O]2Cc1cccc[n]31)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Towards robust alkane oxidation catalysts: electronic variations in non-heme iron(ii) complexes and their effect in catalytic alkane oxidation
• Authors of publication: England, Jason; Gondhia, Reema; Bigorra-Lopez, Laura; Petersen, Allan R.; White, Andrew J. P.; Britovsek, George J. P.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 27
• Pages of publication: 5319 - 5334
• a: 10.87027 ± 0.00008 Å
• b: 20.82017 ± 0.00013 Å
• c: 11.23438 ± 0.0001 Å
• α: 90°
• β: 109.098 ± 0.0009°
• γ: 90°
• Cell volume: 2402.63 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No