Information card for entry 4133523

Structure parameters

• Formula: C21 H16 F5 N3 O3 Pd
• Calculated formula: C21 H16 F5 N3 O3 Pd
• SMILES: [Pd]1([n]2ccccc2c2n1c(=O)ccc2)([n]1ccccc1)c1c(F)c(F)c(F)c(F)c1F.O.O
• Title of publication: [2,2'-Bipyridin]-6(1 H)-one, a Truly Cooperating Ligand in the Palladium-Mediated C-H Activation Step: Experimental Evidence in the Direct C-3 Arylation of Pyridine.
• Authors of publication: Salamanca, Vanesa; Toledo, Alberto; Albéniz, Ana C
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 51
• Pages of publication: 17851 - 17856
• a: 7.4795 ± 0.0004 Å
• b: 12.5387 ± 0.0007 Å
• c: 12.6596 ± 0.0006 Å
• α: 71.425 ± 0.005°
• β: 83.843 ± 0.004°
• γ: 75.99 ± 0.005°
• Cell volume: 1091.35 ± 0.11 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0712
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9654
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No