Information card for entry 1559171

Structure parameters

• Formula: C36 H37 Cl5 N P Pd
• Calculated formula: C36 H37 Cl5 N P Pd
• SMILES: [Pd]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[CH]2=C(N(c3c2cccc3)C)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.ClCCl.ClCCl.[Pd]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[CH]2=C(N(c3c2cccc3)C)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12.ClCCl.ClCCl
• Title of publication: Regiocontrol in the oxidative Heck reaction of indole by ligand-enabled switch of the regioselectivity-determining step
• Authors of publication: Wang, Yu-Jie; Yuan, Chen-Hui; Chu, De-Zhao; Jiao, Lei
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 10.4499 ± 0.0004 Å
• b: 11.5254 ± 0.0004 Å
• c: 15.955 ± 0.0005 Å
• α: 92.906 ± 0.003°
• β: 104.074 ± 0.003°
• γ: 111.149 ± 0.003°
• Cell volume: 1717.91 ± 0.12 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No