Information card for entry 4118193

Structure parameters

• Common name: PSF-IV-271
• Chemical name: hartwig07
• Formula: C25 H46 Cu F3 N4 O4 S
• Calculated formula: C25 H46 Cu F3 N4 O4 S
• SMILES: C(C(C)(C)C)#[N][Cu]([N]#CC(C)(C)C)([N]#CC(C)(C)C)[N]#CC(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(C)OCC
• Title of publication: Copper-Mediated Fluorination of Aryl Iodides
• Authors of publication: Patrick S. Fier; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10795 - 10798
• a: 12.965 ± 0.004 Å
• b: 11.375 ± 0.003 Å
• c: 22.117 ± 0.007 Å
• α: 90°
• β: 91.863 ± 0.014°
• γ: 90°
• Cell volume: 3260 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No