Information card for entry 2023501

Structure parameters

• Chemical name: (3,5-Dinitrophenyl)iodidobis(triphenylphosphane)palladium(II) ethyl acetate monosolvate
• Formula: C46 H41 I N2 O6 P2 Pd
• Calculated formula: C46 H41 I N2 O6 P2 Pd
• SMILES: I[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(c1cc(N(=O)=O)cc(N(=O)=O)c1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCC)C
• Title of publication: Phenyl palladium(II) iodide complexes isolated after Sonogashira coupling of iodobenzenes with terminal alkynes
• Authors of publication: Bosch, Eric
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 6
• a: 11.7692 ± 0.0007 Å
• b: 34.87 ± 0.002 Å
• c: 10.4381 ± 0.0006 Å
• α: 90°
• β: 99.92 ± 0.001°
• γ: 90°
• Cell volume: 4219.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0549
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No