Information card for entry 1565314

Structure parameters

• Formula: C34 H47 Cl3 F6 Fe N7 O P
• Calculated formula: C34 H47 Cl3 F6 Fe N7 O 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: 15.0611 ± 0.0014 Å
• b: 27.64 ± 0.002 Å
• c: 9.9365 ± 0.0007 Å
• α: 90°
• β: 106.973 ± 0.005°
• γ: 90°
• Cell volume: 3956.3 ± 0.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.241
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No