Information card for entry 4133522

Structure parameters

• Formula: C16 H8 Br F5 N2 O Pd
• Calculated formula: C16 H8 Br F5 N2 O Pd
• SMILES: [Pd]1([n]2c(c3[n]1c(O)ccc3)cccc2)(Br)c1c(F)c(F)c(F)c(F)c1F
• 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: 6.905 ± 0.0002 Å
• b: 20.104 ± 0.0006 Å
• c: 22.846 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3171.44 ± 0.16 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• 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: 0.0625
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0365
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No