Information card for entry 7127959

Structure parameters

• Formula: C16 H28 F6 Fe N4 O6 S4
• Calculated formula: C16 H28 F6 Fe N4 O6 S4
• 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: 8.5286 ± 0.0007 Å
• b: 8.8855 ± 0.0007 Å
• c: 9.7499 ± 0.0008 Å
• α: 96.876 ± 0.004°
• β: 90.559 ± 0.003°
• γ: 113.841 ± 0.003°
• Cell volume: 669.57 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No