Information card for entry 1566690

Structure parameters

• Formula: C28 H34 F6 N2 O6 P2 Pd S2
• Calculated formula: C28 H34 F6 N2 O6 P2 Pd S2
• SMILES: c12cccc[n]1[Pd]1(OS(=O)(=O)C(F)(F)F)[P@@]2(C(C)(C)C)Cc2ccccc2C[P@]1(c1ccccn1)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].c12cccc[n]1[Pd]1(OS(=O)(=O)C(F)(F)F)[P@]2(C(C)(C)C)Cc2ccccc2C[P@@]1(c1ccccn1)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: (In situ) spectroscopic studies on state-of-the-art Pd(ii) catalysts in solution for the alkoxycarbonylation of alkenes
• Authors of publication: Kucmierczyk, Peter; Behrens, Stephan; Kubis, Christoph; Baumann, Wolfgang; Wei, Zhihong; Jiao, Haijun; Dong, Kaiwu; Spannenberg, Anke; Neumann, Helfried; Jackstell, Ralf; Börner, Armin; Franke, Robert; Beller, Matthias
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3175 - 3189
• a: 11.2734 ± 0.0007 Å
• b: 12.1729 ± 0.0007 Å
• c: 13.5903 ± 0.0008 Å
• α: 73.9005 ± 0.0013°
• β: 72.8892 ± 0.0013°
• γ: 73.6404 ± 0.0012°
• Cell volume: 1671.4 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No