Information card for entry 7053132

Structure parameters

• Formula: C8 H11 N5 O2
• Calculated formula: C8 H11 N5 O2
• Title of publication: Azolium azolates from reactions of neutral azoles with 1,3-dimethyl-imidazolium-2-carboxylate, 1,2,3-trimethyl-imidazolium hydrogen carbonate, and N,N-dimethyl-pyrrolidinium hydrogen carbonate
• Authors of publication: Smiglak, Marcin; Hines, C. Corey; Reichert, W. Matthew; Shamshina, Julia L.; Beasley, Preston A.; McCrary, Parker D.; Kelley, Steven P.; Rogers, Robin D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 5
• Pages of publication: 1461
• a: 8.1437 ± 0.0017 Å
• b: 10.197 ± 0.002 Å
• c: 12.09 ± 0.003 Å
• α: 90°
• β: 92.216 ± 0.004°
• γ: 90°
• Cell volume: 1003.2 ± 0.4 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: 0.0947
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No