Information card for entry 1547067

Structure parameters

• Formula: C38 H40 F6 N2 O6 Pd2
• Calculated formula: C38 H40 F6 N2 O6 Pd2
• SMILES: [Pd]12([O]=C(C(F)(F)F)O[Pd]3([O]=C(NC45CC6CC(C4)CC(C5)C6)c4c3cccc4)[O]=C(O2)C(F)(F)F)[O]=C(NC32CC4CC(C2)CC(C3)C4)c2c1cccc2
• Title of publication: Palladium-Catalyzed Direct C-H Trifluoroethylation of Aromatic Amides.
• Authors of publication: Maraswami, Manikantha; Pankajakshan, Sreekumar; Chen, Gang; Loh, Teck-Peng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4223 - 4226
• a: 30.1441 ± 0.0007 Å
• b: 16.1678 ± 0.0004 Å
• c: 21.0618 ± 0.0005 Å
• α: 90°
• β: 121.245 ± 0.0009°
• γ: 90°
• Cell volume: 8775.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No