Information card for entry 1567954

Structure parameters

• Formula: C38 H63 Cl5 P2 Pd
• Calculated formula: C38 H63 Cl5 P2 Pd
• SMILES: [Pd](Cl)(Cl)([P]([C@H]([P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)c1ccccc1)(C1CCCCC1)C1CCCCC1)Cl.ClCCl
• 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: 12.62782 ± 0.0001 Å
• b: 17.78901 ± 0.00012 Å
• c: 18.10483 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4067 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0203
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No