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Information card for entry 7055512
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| Coordinates | 7055512.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | DNBTdinap |
|---|---|
| Chemical name | 5,5-bis(1-(2-aza-2-nitropropanyl)-3-nitro-1,2,4-triazole |
| Formula | C8 H10 N12 O8 |
| Calculated formula | C8 H10 N12 O8 |
| SMILES | c1(nc(nn1CN(C)N(=O)=O)N(=O)=O)c1nc(nn1CN(C)N(=O)=O)N(=O)=O |
| Title of publication | Melt-cast materials: combining the advantages of highly nitrated azoles and open-chain nitramines |
| Authors of publication | Klapötke, Thomas M.; Penger, Alexander; Pflüger, Carolin; Stierstorfer, Jörg |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 7 |
| Pages of publication | 6059 |
| a | 17.5192 ± 0.0017 Å |
| b | 6.4082 ± 0.0006 Å |
| c | 14.2 ± 0.0014 Å |
| α | 90° |
| β | 99.184 ± 0.009° |
| γ | 90° |
| Cell volume | 1573.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
7055512.cif |
| 185599 | 2016-08-07 | cif/ Updating files of 7055507, 7055508, 7055509, 7055510, 7055511, 7055512, 7055513, 7055514, 7055515, 7055516, 7055517, 7055518 Original log message: Adding full bibliography for 7055507--7055518.cif. |
7055512.cif |
| 182364 | 2016-04-28 | cif/ Adding structures of 7055507, 7055508, 7055509, 7055510, 7055511, 7055512, 7055513, 7055514, 7055515, 7055516, 7055517, 7055518 via cif-deposit CGI script. |
7055512.cif |
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Users of the data should acknowledge the original authors of the
structural data.