Information card for entry 4086811

Structure parameters

• Formula: C31 H40 Cl3 D F6 O6 P2 Pd
• Calculated formula: C31 H40 Cl3 D F6 O6 P2 Pd
• SMILES: c12ccccc1C[P]1(C(CC(=O)CC1(C)C)(C)C)[Pd](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[P]1(C2)C(CC(=O)CC1(C)C)(C)C.C(Cl)(Cl)(Cl)[2H]
• Title of publication: Isomerizing Methoxycarbonylation of Alkenes to Esters Using a Bis(phosphorinone)xylene Palladium Catalyst
• Authors of publication: Nobbs, James D.; Low, Choon Heng; Stubbs, Ludger P.; Wang, Cun; Drent, Eite; van Meurs, Martin
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 2
• Pages of publication: 391
• a: 11.475 ± 0.002 Å
• b: 16.524 ± 0.003 Å
• c: 19.999 ± 0.004 Å
• α: 90°
• β: 105.14 ± 0.03°
• γ: 90°
• Cell volume: 3660.4 ± 1.3 ų
• Cell temperature: 140.15 K
• Ambient diffraction temperature: 140.15 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No