Information card for entry 7711823

Structure parameters

• Formula: C23 H21 Cl2 N5 O2 Pd
• Calculated formula: C23 H21 Cl2 N5 O2 Pd
• SMILES: c12c(c3ccccc3)[n+](C)nn1CC(=O)N1c3ccccc3O[Pd]21[n]1ccccc1.C(Cl)Cl
• Title of publication: Direct arylation reaction catalyzed by a PEPPSI-type palladium complex with an amido-functionalized triazole-based mesoionic carbene ligand
• Authors of publication: Hung, Hsiu-Yu; Hsu, Yung-Hsi; Pi, Hui-Chu; Hu, Ching-Han; Lee, Hon Man
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.9633 ± 0.0009 Å
• b: 7.2635 ± 0.0005 Å
• c: 24.2734 ± 0.0017 Å
• α: 90°
• β: 93.041 ± 0.005°
• γ: 90°
• Cell volume: 2282.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0678
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No