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Information card for entry 7021774
Preview
| Coordinates | 7021774.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | AzNBT |
|---|---|
| Chemical name | 5-(5-azido-1H-1,2,4-triazol-3-yl)-3-nitro-1H-1,2,4-triazole |
| Formula | C4 H6 N10 O4 |
| Calculated formula | C4 H6 N10 O4 |
| SMILES | O=N(=O)c1n[nH]c(n1)c1n[nH]c(n1)N=N#N.O.O |
| Title of publication | Asymmetrically substituted 5,5'-bistriazoles - nitrogen-rich materials with various energetic functionalities. |
| Authors of publication | Dippold, Alexander A.; Klapötke, Thomas M; Oswald, Michaela |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 31 |
| Pages of publication | 11136 - 11145 |
| a | 7.479 ± 0.0007 Å |
| b | 11.8671 ± 0.0012 Å |
| c | 12.1234 ± 0.0012 Å |
| α | 98.918 ± 0.008° |
| β | 91.332 ± 0.008° |
| γ | 107.056 ± 0.009° |
| Cell volume | 1013.55 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0935 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1357 |
| Weighted residual factors for all reflections included in the refinement | 0.1612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7021774.cif |
| 179922 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/17. |
7021774.cif |
| 87682 | 2013-08-27 | cif/ Adding structures of 7021773, 7021774 via cif-deposit CGI script. |
7021774.cif |
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Users of the data should acknowledge the original authors of the
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