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Information card for entry 7053225
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| Coordinates | 7053225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-amino-1,2,4-triazolium 1-methoxy-5-nitroiminotetrazolate |
|---|---|
| Chemical name | 3-amino-1,2,4-triazolium 1-methoxy-5-nitroiminotetrazolate |
| Formula | C4 H8 N10 O3 |
| Calculated formula | C4 H8 N10 O3 |
| SMILES | c1(n(nnn1)OC)N=N([O-])=O.c1([nH]nc[nH+]1)N |
| Title of publication | Energetic salts based on 1-methoxy-5-nitroiminotetrazole |
| Authors of publication | Joo, Young-Hyuk; Chung, Jin Hyuk; Cho, Soo Gyeong; Goh, Eun Mee |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2013 |
| Journal volume | 37 |
| Journal issue | 4 |
| Pages of publication | 1180 |
| a | 3.8294 ± 0.0003 Å |
| b | 27.714 ± 0.002 Å |
| c | 9.5787 ± 0.0008 Å |
| α | 90° |
| β | 97.796 ± 0.001° |
| γ | 90° |
| Cell volume | 1007.17 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0674 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.861 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053225.cif |
| 180086 | 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 7/05/32. |
7053225.cif |
| 90695 | 2013-11-18 | cif/ Adding structures of 7053219, 7053220, 7053221, 7053222, 7053223, 7053224, 7053225 via cif-deposit CGI script. |
7053225.cif |
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Users of the data should acknowledge the original authors of the
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