Information card for entry 1573476

Structure parameters

• Formula: C12 H14 Cl2 N4 O Pd
• Calculated formula: C12 H14 Cl2 N4 O Pd
• SMILES: [Pd]1(Cl)(Cl)[N](=c2c(cccn2C)C)C(=O)c2[n]1n(cc2)C
• 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: 10.9705 ± 0.00013 Å
• b: 23.0363 ± 0.0002 Å
• c: 14.0725 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3556.4 ± 0.06 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No