Information card for entry 1515837

Structure parameters

• Formula: C24 H46 B2 F8 P2
• Calculated formula: C24 H46 B2 F8 P2
• SMILES: [PH+](Cc1c(C[PH+](C(C)(C)C)C(C)(C)C)cccc1)(C(C)(C)C)C(C)(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 7.722 ± 0.002 Å
• b: 15.101 ± 0.004 Å
• c: 24.95 ± 0.007 Å
• α: 90.779 ± 0.007°
• β: 97.485 ± 0.009°
• γ: 92.145 ± 0.01°
• Cell volume: 2882.1 ± 1.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2107
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No