Information card for entry 7117376

Structure parameters

• Common name: 3 in manuscript
• Formula: C30 H58 P2 Pd
• Calculated formula: C30 H58 P2 Pd
• SMILES: [Pd]1([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)(CC)CC
• 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: 11.1923 ± 0.0013 Å
• b: 16.4379 ± 0.0019 Å
• c: 16.7601 ± 0.0019 Å
• α: 90°
• β: 101.082 ± 0.0018°
• γ: 90°
• Cell volume: 3026 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No