Information card for entry 7711824

Structure parameters

• Formula: C40 H38 I N9 O2 Pd
• Calculated formula: C40 H38 I N9 O2 Pd
• 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: 9.9641 ± 0.0007 Å
• b: 20.854 ± 0.0016 Å
• c: 18.8602 ± 0.0014 Å
• α: 90°
• β: 104.447 ± 0.005°
• γ: 90°
• Cell volume: 3795.1 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No