Information card for entry 1515836

Structure parameters

• Formula: C24 H44 Cl2 P2 Pd
• Calculated formula: C24 H44 Cl2 P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P](Cc2c(C[P]1(C(C)(C)C)C(C)(C)C)cccc2)(C(C)(C)C)C(C)(C)C
• Title of publication: Highly selective formation of unsaturated esters or cascade reactions to α,ω-diesters by the methoxycarbonylation of alkynes catalysed by palladium complexes of 1,2-bis(ditertbutylphosphinomethyl)benzene
• Authors of publication: Núñez Magro, A. Alberto; Robb, Lynzi-Marie; Pogorzelec, Peter J.; Slawin, Alexandra M. Z.; Eastham, Graham R.; Cole-Hamilton, David J.
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 723
• a: 9.1553 ± 0.0015 Å
• b: 19.646 ± 0.003 Å
• c: 15.159 ± 0.003 Å
• α: 90°
• β: 101.766 ± 0.005°
• γ: 90°
• Cell volume: 2669.3 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No