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Information card for entry 7055513
Preview
| Coordinates | 7055513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(4-amino-3,5-dinitropyrazol-1-yl)-2-nitrazapropane |
|---|---|
| Formula | C5 H7 N7 O6 |
| Calculated formula | C5 H7 N7 O6 |
| SMILES | O=N(=O)c1nn(c(N(=O)=O)c1N)CN(N(=O)=O)C |
| 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 | 15.9508 ± 0.0016 Å |
| b | 5.6426 ± 0.0007 Å |
| c | 10.6832 ± 0.0011 Å |
| α | 90° |
| β | 97.579 ± 0.009° |
| γ | 90° |
| Cell volume | 953.13 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| 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. |
7055513.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. |
7055513.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. |
7055513.cif |
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Users of the data should acknowledge the original authors of the
structural data.