Information card for entry 7032713

Structure parameters

• Formula: C48 H42 F12 Fe2 N10 O16 S4
• Calculated formula: C44 H36 F12 Fe2 N8 O16 S4
• SMILES: [n]12[Fe]34([O]=C(c2cccc1)N(c1ccccc1N(C1c2cccc[n]2[Fe]2([n]5ccccc5C(N(c5ccccc5N(C(c5cccc[n]35)=[O]4)C)C)=[O]2)([O]=1)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Unraveling the origins of catalyst degradation in non-heme iron-based alkane oxidation.
• Authors of publication: Grau, Michaela; Kyriacou, Andrew; Cabedo Martinez, Fernando; de Wispelaere, Irene M.; White, Andrew J. P.; Britovsek, George J. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 45
• Pages of publication: 17108 - 17119
• a: 25.4174 ± 0.0004 Å
• b: 25.4174 ± 0.0004 Å
• c: 51.8599 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 29015.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No