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Information card for entry 7021773
Preview
| Coordinates | 7021773.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | NNBT |
|---|---|
| Chemical name | 3-Nitro-5-(5-Nitrimino-1,2,4-triazol-3-yl)-1,2,4-1H-triazole |
| Formula | C4 H11 N9 O8 |
| Calculated formula | C4 H11 N9 O8 |
| SMILES | O.O.O.O.N1C(=NN(=O)=O)NN=C1c1nc(n[nH]1)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 | 6.3329 ± 0.0009 Å |
| b | 8.5362 ± 0.0011 Å |
| c | 12.685 ± 0.002 Å |
| α | 108.636 ± 0.013° |
| β | 101.777 ± 0.013° |
| γ | 94.022 ± 0.011° |
| Cell volume | 629.3 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0769 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1344 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
7021773.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7021773.cif |
| 87682 | 2013-08-27 | cif/ Adding structures of 7021773, 7021774 via cif-deposit CGI script. |
7021773.cif |
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Users of the data should acknowledge the original authors of the
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