Information card for entry 4129845

Structure parameters

• Formula: C21 H20 Cl F3 N2 O Pd
• Calculated formula: C21 H20 Cl F3 N2 O Pd
• SMILES: [Pd]1([n]2c(c3[n]1cccc3)cccc2)(Cl)c1ccccc1C(COC(F)(F)F)(C)C
• Title of publication: Palladium-Catalyzed Intramolecular Aminotrifluoromethoxylation of Alkenes.
• Authors of publication: Chen, Chaohuang; Chen, Pinhong; Liu, Guosheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 50
• Pages of publication: 15648 - 15651
• a: 9.1462 ± 0.0011 Å
• b: 9.9402 ± 0.0012 Å
• c: 13.454 ± 0.0017 Å
• α: 76.519 ± 0.002°
• β: 77.21 ± 0.002°
• γ: 78.063 ± 0.002°
• Cell volume: 1144.3 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.056
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No