Information card for entry 4346432

Structure parameters

• Formula: C25 H22 Cl F3 Fe N6 O7 S
• Calculated formula: C25 H22 Cl F3 Fe N6 O7 S
• SMILES: [Fe]1234([n]5ccccc5C=[N]1Cc1[n]2cccc1)[n]1ccccc1C[N]3=Cc1[n]4cccc1.Cl(=O)(=O)(=O)[O-].S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: C-H Bond Oxidation Catalyzed by an Imine-Based Iron Complex: A Mechanistic Insight.
• Authors of publication: Olivo, Giorgio; Nardi, Martina; Vìdal, Diego; Barbieri, Alessia; Lapi, Andrea; Gómez, Laura; Lanzalunga, Osvaldo; Costas, Miquel; Di Stefano, Stefano
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 21
• Pages of publication: 10141 - 10152
• a: 12.9977 ± 0.001 Å
• b: 13.782 ± 0.001 Å
• c: 16.4446 ± 0.0012 Å
• α: 90°
• β: 104.851 ± 0.001°
• γ: 90°
• Cell volume: 2847.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No