Information card for entry 1573473

Structure parameters

• Formula: C11 H11 Cl2 N3 O2 Pd
• Calculated formula: C11 H11 Cl2 N3 O2 Pd
• SMILES: [Pd]1(Cl)(Cl)[n]2c(C(=O)[N]1=c1n(C)cccc1C)coc2
• Title of publication: Enhancing activity and selectivity of palladium catalysts in ketone α-arylation by tailoring the imine chelate of pyridinium amidate (PYA) ligands.
• Authors of publication: Reusser, Esaïe; Aeschlimann, Michael; Albrecht, Martin
• Journal of publication: Catalysis science & technology
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 867 - 877
• a: 19.6202 ± 0.0003 Å
• b: 9.6407 ± 0.0002 Å
• c: 14.9332 ± 0.0003 Å
• α: 90°
• β: 91.131 ± 0.002°
• γ: 90°
• Cell volume: 2824.1 ± 0.09 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No