Information card for entry 4514896

Structure parameters

• Formula: C38 H46 Cl2 P2 Pd
• Calculated formula: C38 H46 Cl2 P2 Pd
• SMILES: C1(C(C1(C)C)(C)C)[P](c1ccccc1)(c1ccccc1)[Pd](Cl)([P](C1C(C1(C)C)(C)C)(c1ccccc1)c1ccccc1)Cl
• Title of publication: Decarboxylative Phosphine Synthesis: Insights into the Catalytic, Autocatalytic, and Inhibitory Roles of Additives and Intermediates
• Authors of publication: Jin, Shengfei; Haug, Graham C.; Nguyen, Vu T.; Flores-Hansen, Carsten; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 9764
• a: 9.4779 ± 0.0005 Å
• b: 9.5662 ± 0.0003 Å
• c: 11.438 ± 0.0004 Å
• α: 69.891 ± 0.003°
• β: 65.634 ± 0.004°
• γ: 67.434 ± 0.004°
• Cell volume: 850.88 ± 0.07 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No