Information card for entry 7212126

Structure parameters

• Common name: (1,2,3-triMeIM)(HCO3)H2O
• Formula: C7 H14 N2 O4
• Calculated formula: C7 H14 N2 O4
• SMILES: n1(C)c([n+](C)cc1)C.[O-]C(=O)O.O
• Title of publication: New hydrogen carbonate precursors for efficient and byproduct-free syntheses of ionic liquids based on 1,2,3-trimethylimidazolium and N,N-dimethylpyrrolidinium cores
• Authors of publication: Smiglak, Marcin; Hines, C. Corey; Rogers, Robin D.
• Journal of publication: Green Chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 491
• a: 7.479 ± 0.002 Å
• b: 13.289 ± 0.004 Å
• c: 9.636 ± 0.003 Å
• α: 90°
• β: 95.011 ± 0.005°
• γ: 90°
• Cell volume: 954 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1822
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No