Information card for entry 1567956

Structure parameters

• Formula: C28 H55 Cl3 P2 Pd
• Calculated formula: C28 H55 Cl3 P2 Pd
• SMILES: [Pd](Cl)(Cl)(Cl)[P](C([P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Formation of exceptional monomeric YPhos–PdCl2 complexes with high activities in coupling reactions
• Authors of publication: Rodstein, Ilja; Kelling, Leif; Löffler, Julian; Scherpf, Thorsten; Sarbajna, Abir; Andrada, Diego M.; Gessner, Viktoria H.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 17.0122 ± 0.0006 Å
• b: 14.9105 ± 0.0003 Å
• c: 18.1097 ± 0.0012 Å
• α: 90°
• β: 109.673 ± 0.005°
• γ: 90°
• Cell volume: 4325.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No