Information card for entry 7011109

Structure parameters

• Chemical name: 1,2,3-trimethylimidazolium triflate
• Formula: C7 H11 F3 N2 O3 S
• Calculated formula: C7 H11 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.n1(c([n+](C)cc1)C)C
• Title of publication: Biphasic hydroformylation in new molten salts—analogies and differences to organic solvents
• Authors of publication: Oleg Stenzel; Helgard G. Raubenheimer; Catharine Esterhuysen
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 1132 - 1138
• a: 6.8313 ± 0.0002 Å
• b: 14.453 ± 0.0005 Å
• c: 11.3689 ± 0.0004 Å
• α: 90°
• β: 96.503 ± 0.002°
• γ: 90°
• Cell volume: 1115.26 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No