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Information card for entry 7052840
Preview
| Coordinates | 7052840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180082 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28. |
7052840.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052840.cif |
| 37625 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7052835, 7052836, 7052837, 7052838, 7052839, 7052840, 7052841, 7052842 via cif-deposit CGI script. |
7052840.cif |
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