Information card for entry 7223250

Structure parameters

• Chemical name: 1,3-Bis(1-methyl-2-diphenylphosphino-3-methylimidazolium)benzene triflate
• Formula: C40 H34 F6 N4 O6 P2 S2
• Calculated formula: C40 H34 F6 N4 O6 P2 S2
• SMILES: P(c1ccccc1)(c1ccccc1)c1n(cc[n+]1c1cccc(n2c(P(c3ccccc3)c3ccccc3)[n+](cc2)C)c1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Co-catalysis of a bi-functional ligand containing phosphine and Lewis acidic phosphonium for hydroformylation‒acetalization of olefins
• Authors of publication: Li, Yong-Qi; Wang, Peng; Liu, Huan; Lu, Yong; Zhao, Xiao-Li; Liu, Ye
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1798
• a: 14.0858 ± 0.0011 Å
• b: 14.4866 ± 0.0011 Å
• c: 15.7112 ± 0.0012 Å
• α: 67.615 ± 0.002°
• β: 78.55 ± 0.002°
• γ: 62.44 ± 0.002°
• Cell volume: 2627 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No