Information card for entry 4133760

Structure parameters

• Formula: C72 H88 Cl2 N2 O2 P2 Pd S2
• Calculated formula: C72 H88 Cl2 N2 O2 P2 Pd S2
• SMILES: [Pd](Cl)(Cl)([P](c1ccccc1)(c1ccccc1)C[C@@H](NS(=O)C(C)(C)C)c1c(cccc1)c1c(cccc1C(C)C)C(C)C)[P](c1ccccc1)(c1ccccc1)C[C@@H](NS(=O)C(C)(C)C)c1c(cccc1)c1c(cccc1C(C)C)C(C)C
• Title of publication: P-Chiral Phosphines Enabled by Palladium/Xiao-Phos-Catalyzed Asymmetric P-C Cross-Coupling of Secondary Phosphine Oxides and Aryl Bromides.
• Authors of publication: Dai, Qiang; Li, Wenbo; Li, Zhiming; Zhang, Junliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 51
• Pages of publication: 20556 - 20564
• a: 16.5166 ± 0.0001 Å
• b: 10.2647 ± 0.0001 Å
• c: 25.2392 ± 0.0002 Å
• α: 90°
• β: 103.904 ± 0.001°
• γ: 90°
• Cell volume: 4153.63 ± 0.06 ų
• Cell temperature: 100.01 ± 0.11 K
• Ambient diffraction temperature: 100.01 ± 0.11 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No