Information card for entry 4134668

Structure parameters

• Formula: C24 H34 Cl2 Cu F N2
• Calculated formula: C24 H34 Cl2 Cu F N2
• SMILES: [Cu](F)=C1N(C=CN1C12CC3CC(C1)CC(C2)C3)C12CC3CC(C2)CC(C1)C3.ClCCl
• Title of publication: NHC-Copper Mediated Ligand-Directed Radiofluorination of Aryl Halides.
• Authors of publication: Sharninghausen, Liam S.; Brooks, Allen F.; Winton, Wade P.; Makaravage, Katarina J.; Scott, Peter J. H.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 16
• Pages of publication: 7362 - 7367
• a: 8.4835 ± 0.0006 Å
• b: 11.9653 ± 0.0008 Å
• c: 12.0408 ± 0.0007 Å
• α: 87.075 ± 0.005°
• β: 80.401 ± 0.005°
• γ: 71.73 ± 0.006°
• Cell volume: 1144.37 ± 0.14 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No