Information card for entry 7709261

Structure parameters

• Formula: C33 H28 Cl2 Fe N6 O8
• Calculated formula: C33 H28 Cl2 Fe N6 O8
• SMILES: [Fe]1234([N](Cc5[n]4c4ccccc4cc5)(Cc4[n]1c1c(cc4)cccc1)C(c1[n]3cccc1)c1[n]2cccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=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: 11.758 ± 0.002 Å
• b: 11.781 ± 0.003 Å
• c: 13.237 ± 0.003 Å
• α: 78.686 ± 0.007°
• β: 74.91 ± 0.007°
• γ: 66.246 ± 0.007°
• Cell volume: 1611.7 ± 0.6 ų
• Cell temperature: 100.07 K
• Ambient diffraction temperature: 100.07 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2466
• Weighted residual factors for all reflections included in the refinement: 0.2581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No