Information card for entry 7202843

Structure parameters

• Common name: 3-methyl-1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-imidazol-3-ium trifluoromethanesulfonate
• Formula: C11 H17 F3 N2 O4 S
• Calculated formula: C11 H17 F3 N2 O4 S
• SMILES: n1(c[n+](cc1)CC1OCCCC1)C.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: 8.5166 ± 0.0014 Å
• b: 10.879 ± 0.0018 Å
• c: 16.006 ± 0.003 Å
• α: 90°
• β: 103 ± 0.003°
• γ: 90°
• Cell volume: 1445 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0394
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No