Information card for entry 7053134

Structure parameters

• Formula: C8 H10 N6 O4
• Calculated formula: C8 H10 N6 O4
• 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: 7.8099 ± 0.0017 Å
• b: 12.914 ± 0.003 Å
• c: 11.053 ± 0.002 Å
• α: 90°
• β: 97.967 ± 0.004°
• γ: 90°
• Cell volume: 1104 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No