Information card for entry 4515641

Structure parameters

• Formula: C41 H50 Cl6 N P Pd
• Calculated formula: C41 H50 Cl6 N P Pd
• SMILES: [Pd]1(Cl)(Cl)[P@](c2cc(cc(c2)C(C)(C)C)C(C)(C)C)(C(C)C)c2ccc3c(c2[c]21c1c(cccc1)ccc2N(C)C)cccc3.ClCCl.ClCCl
• Title of publication: Enantioselective Synthesis of Biaryl Atropisomers via Pd/Norbornene-Catalyzed Three-Component Cross-Couplings
• Authors of publication: Ding, Linlin; Sui, Xianwei; Gu, Zhenhua
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 5630
• a: 13.8095 ± 0.0006 Å
• b: 15.6122 ± 0.0006 Å
• c: 19.5369 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4212.1 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No