Information card for entry 4131569

Structure parameters

• Formula: C26 H28 N O3 P Pd
• Calculated formula: C26 H28 N O3 P Pd
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)OC(=O)CO[N]1=C(C(C2)(C)C)C
• Title of publication: Highly Versatile β-C(sp³)-H Iodination of Ketones Using a Practical Auxiliary.
• Authors of publication: Zhu, Ru-Yi; Liu, Luo-Yan; Yu, Jin-Quan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 36
• Pages of publication: 12394 - 12397
• a: 13.5418 ± 0.0012 Å
• b: 12.5775 ± 0.0014 Å
• c: 14.9257 ± 0.0017 Å
• α: 90°
• β: 110.15 ± 0.003°
• γ: 90°
• Cell volume: 2386.6 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0603
• 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
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No