Information card for entry 7032714

Structure parameters

• Formula: C31 H31 F6 Fe N3 O13 S2
• Calculated formula: C31 H31 F6 Fe N3 O13 S2
• 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: 12.1402 ± 0.0004 Å
• b: 12.1595 ± 0.0004 Å
• c: 13.5926 ± 0.0003 Å
• α: 81.615 ± 0.002°
• β: 70.378 ± 0.003°
• γ: 88.442 ± 0.003°
• Cell volume: 1869.29 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No