Information card for entry 4512852

Structure parameters

• Formula: C58 H81 F12 Fe2 N9 O18 S4
• Calculated formula: C58 H81 F12 Fe2 N9 O18 S4
• Title of publication: EPR Spectroscopic Detection of the Elusive FeV═O Intermediates in Selective Catalytic Oxofunctionalizations of Hydrocarbons Mediated by Biomimetic Ferric Complexes
• Authors of publication: Lyakin, Oleg Y.; Zima, Alexandra M.; Samsonenko, Denis G.; Bryliakov, Konstantin P.; Talsi, Evgenii P.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 2702
• a: 16.9742 ± 0.0009 Å
• b: 17.1155 ± 0.0008 Å
• c: 50.282 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14608 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No