Information card for entry 7117375

Structure parameters

• Common name: 2 in manuscript
• Formula: C21 H44 O2 P2 Pd
• Calculated formula: C21 H44 O2 P2 Pd
• SMILES: [Pd]12([P](CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[CH](=[CH2]2)C(=O)O
• Title of publication: Acrylate formation from CO2 and ethylene: catalysis with palladium and mechanistic insight
• Authors of publication: S. Chantal E. Stieber; Nuria Huguet; Takeharu Kageyama; Ivana Jevtovikj; Piyal Ariyananda; Alvaro Gordillo; Stephan A. Schunk; Frank Rominger; Peter Hofmann; Michael Limbach
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10907
• a: 15.9351 ± 0.0015 Å
• b: 14.7211 ± 0.0014 Å
• c: 21.273 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4990.3 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No