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Information card for entry 7052837
Preview
| Coordinates | 7052837.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 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/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 |
| 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. |
7052837.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052837.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. |
7052837.cif |
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Users of the data should acknowledge the original authors of the
structural data.