Information card for entry 4517272

Structure parameters

• Formula: C43 H76 Cl N P2 Pd
• Calculated formula: C43 H76 Cl N P2 Pd
• SMILES: [Pd](Cl)([P](C(=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)C)(C1CCCCC1)C1CCCCC1)([NH](CC)CC)c1ccc(cc1)C
• Title of publication: Unraveling the High Activity of Ylide-Functionalized Phosphines in Palladium-Catalyzed Amination Reactions: A Comparative Study with CyJohnPhos and PtBu3
• Authors of publication: Scharf, Lennart T.; Rodstein, Ilja; Schmidt, Michelle; Scherpf, Thorsten; Gessner, Viktoria H.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 999
• a: 11.3247 ± 0.0006 Å
• b: 12.9036 ± 0.0007 Å
• c: 15.526 ± 0.0009 Å
• α: 86.814 ± 0.004°
• β: 87.399 ± 0.004°
• γ: 68.191 ± 0.005°
• Cell volume: 2102.4 ± 0.2 ų
• Cell temperature: 99.9 ± 0.14 K
• Ambient diffraction temperature: 99.9 ± 0.14 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: 0.0341
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No