Information card for entry 4133524

Structure parameters

• Formula: C22 H16 F3 N3 O Pd
• Calculated formula: C22 H16 F3 N3 O Pd
• SMILES: [Pd]1([n]2c(c3n1c(=O)ccc3)cccc2)(c1ccc(cc1)C(F)(F)F)[n]1ccccc1
• 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: 7.8072 ± 0.0003 Å
• b: 15.7255 ± 0.0006 Å
• c: 32.2864 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3963.9 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No