Information card for entry 7712580

Structure parameters

• Formula: C38 H46 Cl2 O P2 Pd
• Calculated formula: C38 H46 Cl2 O P2 Pd
• SMILES: [Pd](Cl)(Cl)([P](O)(C12CC3CC(CC(C1)C3)C2)C12CC3CC(CC(C1)C3)C2)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Highly Efficient and Well-Defined Phosphinous Acid-Ligated Pd(II) Precatalysts for Hirao Cross-Coupling Reaction
• Authors of publication: Hong, Li-Hui; Feng, Wei-Jung; Chen, Wei-Chih; Chang, Yu-Chang
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.6484 ± 0.0005 Å
• b: 10.6341 ± 0.0006 Å
• c: 18.3612 ± 0.001 Å
• α: 97.385 ± 0.002°
• β: 94.546 ± 0.002°
• γ: 110.352 ± 0.002°
• Cell volume: 1736 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0277
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No