Information card for entry 7052837

Structure parameters

• Formula: C5 H9 N3 O3
• Calculated formula: C5 H9 N3 O3
• SMILES: O=N(=O)[O-].n1(c([nH+]cc1)C)C
• Title of publication: Synthesis, limitations, and thermal properties of energetically-substituted, protonated imidazolium picrate and nitrate salts and further comparison with their methylated analogs
• Authors of publication: Smiglak, Marcin; Hines, C. Corey; Reichert, W. Matthew; Vincek, Adam S.; Katritzky, Alan R.; Thrasher, Joseph S.; Sun, Luyi; McCrary, Parker D.; Beasley, Preston A.; Kelley, Steven P.; Rogers, Robin D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 702
• a: 7.863 ± 0.0014 Å
• b: 13.001 ± 0.002 Å
• c: 7.9711 ± 0.0014 Å
• α: 90°
• β: 111.871 ± 0.003°
• γ: 90°
• Cell volume: 756.2 ± 0.2 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: 0.0412
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No