Information card for entry 7127958

Structure parameters

• Formula: C12 H22 F6 Fe N2 O6 S4
• Calculated formula: C12 H22 F6 Fe N2 O6 S4
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)([S]4CCC[NH]1CC[S]2CCC[NH]3CC4)OS(=O)(=O)C(F)(F)F
• Title of publication: A bioinspired oxoiron(IV) motif supported on a N₂S₂ macrocyclic ligand.
• Authors of publication: Deutscher, Jennifer; Gerschel, Philipp; Warm, Katrin; Kuhlmann, Uwe; Mebs, Stefan; Haumann, Michael; Dau, Holger; Hildebrandt, Peter; Apfel, Ulf-Peter; Ray, Kallol
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 23
• Pages of publication: 2947 - 2950
• a: 18.542 ± 0.0009 Å
• b: 14.0911 ± 0.0007 Å
• c: 8.2672 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2160.03 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No