Information card for entry 4086812

Structure parameters

• Formula: C27 H42 Cl4 O2 P2 Pd
• Calculated formula: C27 H42 Cl4 O2 P2 Pd
• SMILES: c12ccccc1C[P]1(C(CC(=O)CC1(C)C)(C)C)[Pd](Cl)(Cl)[P]1(C2)C(CC(=O)CC1(C)C)(C)C.C(Cl)Cl
• 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: 12.164 ± 0.002 Å
• b: 20.755 ± 0.004 Å
• c: 12.422 ± 0.003 Å
• α: 90°
• β: 104.83 ± 0.03°
• γ: 90°
• Cell volume: 3031.6 ± 1.1 ų
• Cell temperature: 140.15 K
• Ambient diffraction temperature: 140.15 K
• Number of distinct elements: 6
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No