Information card for entry 1558045

Structure parameters

• Formula: C23 H22 F9 Fe N10 O9 S3
• Calculated formula: C23 H22 F9 Fe N10 O9 S3
• SMILES: [Fe]123([N]#CC)([N]#CC)=C4N5C=CN4CN4C=1N(C=C4)CN1C=2N(C=C1)CN1C=3N(C=C1)C5.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Pushing the limits of activity and stability: the effects of Lewis acids on non-heme iron‒NHC epoxidation catalysts
• Authors of publication: Dyckhoff, Florian; Schlagintweit, Jonas F.; Reich, Robert M.; Kühn, Fritz E.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 3532 - 3536
• a: 9.1084 ± 0.0006 Å
• b: 11.7267 ± 0.0007 Å
• c: 16.3308 ± 0.0009 Å
• α: 85.341 ± 0.002°
• β: 89.88 ± 0.002°
• γ: 70.285 ± 0.002°
• Cell volume: 1636.05 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.065
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No