Information card for entry 7202844

Structure parameters

• Common name: 3-methyl-1-(4-(1-methyl-1H-imidazol-3-ium-3-yl)butyl)-1H- imidazol-3-ium bis(trifluoromethanesulfonate)
• Formula: C14 H20 F6 N4 O6 S2
• Calculated formula: C14 H20 F6 N4 O6 S2
• SMILES: n1(c[n+](cc1)CCCC[n+]1cn(cc1)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Halide-free highly-pure imidazolium triflate ionic liquids: Preparation and use in palladium-catalysed allylic alkylation
• Authors of publication: Leclercq, Loïc; Suisse, Isabelle; Nowogrocki, Guy; Agbossou-Niedercorn, Francine
• Journal of publication: Green Chemistry
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 1097
• a: 8.6516 ± 0.0015 Å
• b: 10.1699 ± 0.0017 Å
• c: 12.195 ± 0.002 Å
• α: 87.354 ± 0.003°
• β: 85.474 ± 0.003°
• γ: 83.36 ± 0.003°
• Cell volume: 1061.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No