Information card for entry 1567959

Structure parameters

• Formula: C32 H58 I2 P2 Pd
• Calculated formula: C32 H58 I2 P2 Pd
• SMILES: I[Pd]1(I)[P](C1([P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C)(C1CCCCC1)C1CCCCC1
• 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: 10.5861 ± 0.0001 Å
• b: 17.7689 ± 0.0002 Å
• c: 18.6428 ± 0.0002 Å
• α: 90°
• β: 92.164 ± 0.001°
• γ: 90°
• Cell volume: 3504.27 ± 0.06 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No