Information card for entry 7052840

Structure parameters

• Common name: 1-methyl-3-H-imidazolium nitrate
• Formula: C4 H7 N3 O3
• Calculated formula: C4 H7 N3 O3
• SMILES: n1(cc[nH+]c1)C.N(=O)(=O)[O-]
• 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: 8.957 ± 0.007 Å
• b: 9.917 ± 0.007 Å
• c: 7.143 ± 0.006 Å
• α: 90°
• β: 96.046 ± 0.012°
• γ: 90°
• Cell volume: 631 ± 0.9 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: 0.0415
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No