Information card for entry 7709264

Structure parameters

• Formula: C33 H31 F6 Fe N5 O9 S2
• Calculated formula: C33 H31 F6 Fe N5 O9 S2
• SMILES: [Fe]1234([n]5c6ccccc6ccc5C[N]4(Cc4[n]1c1c(cc4)cccc1)C(c1[n]3cccc1)c1[n]2cccc1)[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O
• Title of publication: Hydrogen-atom and oxygen-atom transfer reactivities of iron(iv)-oxo complexes of quinoline-substituted pentadentate ligands
• Authors of publication: Munshi, Sandip; Sinha, Arup; Yiga, Solomon; Banerjee, Sridhar; Singh, Reena; Hossain, Md. Kamal; Haukka, Matti; Valiati, Andrei Felipe; Huelsmann, Ricardo Dagnoni; Martendal, Edmar; Peralta, Rosely; Xavier, Fernando; Wendt, Ola F.; Paine, Tapan K.; Nordlander, Ebbe
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.0414 ± 0.001 Å
• b: 13.187 ± 0.0009 Å
• c: 21.1873 ± 0.0019 Å
• α: 90°
• β: 94.15 ± 0.008°
• γ: 90°
• Cell volume: 3634.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No