Information card for entry 7101898

Structure parameters

• Common name: 060036
• Formula: C11 H23 F6 Fe N3 O6 S2
• Calculated formula: C11 H23 F6 Fe N3 O6 S2
• SMILES: [Fe]12([N](C)(C)CC[N]1(C)CC[N]2(C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Non-heme iron(II) complexes are efficient olefin aziridination catalysts
• Authors of publication: Klotz, Katie L.; Slominski, Luke M.; Hull, Anthony V.; Gottsacker, Victoria M.; Mas-Ballesté, Rubén; Que, Jr., Lawrence; Halfen, Jason A.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 20
• Pages of publication: 2063 - 2065
• a: 13.313 ± 0.002 Å
• b: 10.946 ± 0.002 Å
• c: 15.148 ± 0.003 Å
• α: 90°
• β: 110.86 ± 0.02°
• γ: 90°
• Cell volume: 2062.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No