Information card for entry 1576320

Structure parameters

• Chemical name: Fe-STPen-OTf
• Formula: C24 H25 F6 Fe N5 O6 S3
• Calculated formula: C24 H25 F6 Fe N5 O6 S3
• Title of publication: Sulfur-ligated iron(iv)-imido and iron(iv)-oxo complexes, which one is more reactive?
• Authors of publication: Satpathy, Jagnyesh Kumar; Yadav, Rolly; Sahoo, Limashree; Uhlig, Jens; Nordlander, Ebbe; Sastri, Chivukula V.; de Visser, Sam P.
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 11.84 ± 0.013 Å
• b: 12.227 ± 0.013 Å
• c: 12.436 ± 0.013 Å
• α: 109.78 ± 0.03°
• β: 95.38 ± 0.04°
• γ: 110.84 ± 0.03°
• Cell volume: 1536 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.0913
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No