Information card for entry 7714257

Structure parameters

• Formula: C12 H11 Cl2 N3 O Pd
• Calculated formula: C12 H11 Cl2 N3 O Pd
• SMILES: [Pd]1(Cl)(Cl)[n]2c(C(=O)N1c1[n+](cccc1)C)cccc2
• Title of publication: Electronically flexible PYA ligands for efficient palladium-catalyzed α-arylation of ketones
• Authors of publication: Reusser, Esaie; Albrecht, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.44149 ± 0.00012 Å
• b: 11.38265 ± 0.00013 Å
• c: 11.56249 ± 0.00013 Å
• α: 90°
• β: 90.8439 ± 0.001°
• γ: 90°
• Cell volume: 1374.07 ± 0.03 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0453
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No