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Information card for entry 4119049
Preview
| Coordinates | 4119049.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ammonium 1,3-di(nitroimide)-1,2,3-triazolate |
|---|---|
| Chemical name | ammonium 1,3-di(nitroimide)-1,2,3-triazolate |
| Formula | C2 H6 N8 O4 |
| Calculated formula | C2 H6 N8 O4 |
| SMILES | O=N([O-])=NN1N=N(=NN(=O)=O)C=C1.[NH4+] |
| Title of publication | 1,3-Bis(nitroimido)-1,2,3-triazolate Anion, the N-Nitroimide Moiety, and the Strategy of Alternating Positive and Negative Charges in the Design of Energetic Materials |
| Authors of publication | Thomas M. Klapötke; Christian Petermayer; Davin G. Piercey; Jörg Stierstorfer |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 20827 - 20836 |
| a | 6.4299 ± 0.0002 Å |
| b | 5.6658 ± 0.0002 Å |
| c | 20.5491 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 748.61 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119049.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4119049.cif |
| 76623 | 2013-03-20 | cif/ Adding structures of 4119049 via cif-deposit CGI script. |
4119049.cif |
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Users of the data should acknowledge the original authors of the
structural data.