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Information card for entry 7060273
Preview
| Coordinates | 7060273.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H6 N8 O3 |
|---|---|
| Calculated formula | C4 H6 N8 O3 |
| SMILES | o1n[n+](cc1N)C.O=N(=O)c1[n-]nnn1 |
| Title of publication | Methyl sydnone imine and its energetic salts |
| Authors of publication | Gettings, Matthew L.; Byrd, Edward F. C.; Zeller, Matthias; Piercey, Davin |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2021 |
| Journal volume | 45 |
| Journal issue | 4 |
| Pages of publication | 2228 - 2236 |
| a | 24.1038 ± 0.001 Å |
| b | 5.006 ± 0.0002 Å |
| c | 15.4562 ± 0.0007 Å |
| α | 90° |
| β | 108.365 ± 0.003° |
| γ | 90° |
| Cell volume | 1770.01 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0343 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.0774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301852 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
7060273.cif |
| 261737 | 2021-02-05 | cif/ Updating files of 7060272, 7060273, 7060274, 7060275, 7060276, 7060277, 7060278 Original log message: Adding full bibliography for 7060272--7060278.cif. |
7060273.cif |
| 260971 | 2021-01-15 | cif/ Adding structures of 7060272, 7060273, 7060274, 7060275, 7060276, 7060277, 7060278 via cif-deposit CGI script. |
7060273.cif |
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Users of the data should acknowledge the original authors of the
structural data.