Information card for entry 7113909

Structure parameters

• Common name: 1,3-dimethylimidazolium-2-carboxylate
• Formula: C6 H8 N2 O2
• Calculated formula: C6 H8 N2 O2
• SMILES: c1(C(=O)[O-])n(C)cc[n+]1C
• Title of publication: 1,3-Dimethylimidazolium-2-carboxylate: the unexpected synthesis of an ionic liquid precursor and carbene-CO2 adduct
• Authors of publication: Holbrey, John D.; Reichert, W. Matthew; Tkatchenko, Igor; Bouajila, Ezzedine; Walter, Olaf; Tommasi, Immacolata; Rogers, Robin D.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 1
• Pages of publication: 28 - 29
• a: 8.334 ± 0.004 Å
• b: 11.605 ± 0.005 Å
• c: 6.706 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 648.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103638
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No