Information card for entry 4119393

Structure parameters

• Formula: C19 H32 I O P Pd
• Calculated formula: C19 H32 I O P Pd
• SMILES: I[Pd]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C(=O)c1ccccc1
• Title of publication: Effective Palladium-Catalyzed Hydroxycarbonylation of Aryl Halides with Substoichiometric Carbon Monoxide
• Authors of publication: Signe Korsager; Rolf H. Taaning; Troels Skrydstrup
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2891 - 2894
• a: 10.6446 ± 0.0005 Å
• b: 15.2136 ± 0.0006 Å
• c: 12.9366 ± 0.0006 Å
• α: 90°
• β: 96.4527 ± 0.0014°
• γ: 90°
• Cell volume: 2081.72 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0578
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No