Information card for entry 4038726

Structure parameters

• Formula: C80 H64 Cl6 N2 Pd
• Calculated formula: C80 H64 Cl6 N2 Pd
• SMILES: [Pd]1([N](c2c(cc(cc2C)C(c2ccccc2)c2ccccc2)C(c2ccccc2)c2ccccc2)=C2C(=[N]1c1c(cc(cc1C)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)c1c3c2cccc3ccc1)(Cl)Cl.ClCCl.ClCCl
• Title of publication: "Bulky-Yet-Flexible" α-Diimine Palladium-Catalyzed Reductive Heck Cross-Coupling: Highly Anti-Markovnikov-Selective Hydroarylation of Alkene in Air.
• Authors of publication: Yang, Xu-Wen; Li, Dong-Hui; Song, A-Xiang; Liu, Feng-Shou
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 12.0249 ± 0.0009 Å
• b: 14.3002 ± 0.0004 Å
• c: 21.4777 ± 0.0005 Å
• α: 96.356 ± 0.002°
• β: 92.889 ± 0.005°
• γ: 91.174 ± 0.005°
• Cell volume: 3664.6 ± 0.3 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No