Information card for entry 1567961

Structure parameters

• Formula: C38 H62 Cl2 P2 Pd
• Calculated formula: C38 H62 Cl2 P2 Pd
• SMILES: [Pd]1(Cl)(C([P+](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([P]1(C1CCCCC1)C1CCCCC1)c1c(cccc1)C)Cl
• 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: 12.8401 ± 0.0002 Å
• b: 15.1413 ± 0.0003 Å
• c: 20.398 ± 0.0004 Å
• α: 90°
• β: 106.091 ± 0.002°
• γ: 90°
• Cell volume: 3810.33 ± 0.13 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: 0.0489
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No