Information card for entry 1565313

Structure parameters

• Formula: C38.5 H60 F6 Fe N7 O4.5 P
• Calculated formula: C38.5 H60 F6 Fe N7 O4.5 P
• Title of publication: Second sphere effects on H2O2 activation by non-heme FeII complexes: Role of a phenol group in the [H2O2]-dependent accumulation of FeIVO vs FeIIIOOH
• Authors of publication: Rebilly, Jean-Noël; Herrero, Christian; Sénéchal-David, Katell; Guillot, Régis; Inceoglu, Tanya; Maisonneuve, Hélène; Banse, Frédéric
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 41.523 ± 0.002 Å
• b: 10.7009 ± 0.0005 Å
• c: 21.0891 ± 0.001 Å
• α: 90°
• β: 100.475 ± 0.002°
• γ: 90°
• Cell volume: 9214.4 ± 0.8 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.2353
• Weighted residual factors for all reflections included in the refinement: 0.2758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No