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Information card for entry 1554528
Preview
| Coordinates | 1554528.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C5 H4 F N5 O6 |
|---|---|
| Calculated formula | C5 H4 F N5 O6 |
| SMILES | FC(N(=O)=O)(N(=O)=O)Cn1nc(N(=O)=O)cc1 |
| Title of publication | N-(2-Fluoro-2,2-dinitroethyl)azoles: a novel assembly of diverse explosophoric building blocks for energetic compound design |
| Authors of publication | Palysaeva, Nadezhda V.; Gladyshkin, Aleksei G.; Vatsadze, Irina A.; Suponitsky, Kyrill Yu.; Dmitriev, Dmitry E.; Sheremetev, Aleksei B. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 249 |
| a | 7.976 ± 0.003 Å |
| b | 8.218 ± 0.003 Å |
| c | 15.344 ± 0.006 Å |
| α | 94.059 ± 0.008° |
| β | 104.85 ± 0.007° |
| γ | 97.364 ± 0.008° |
| Cell volume | 958.5 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0853 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554528.cif |
| 237313 | 2019-11-24 | cif/ Adding structures of 1554528, 1554529, 1554530, 1554531 via cif-deposit CGI script. |
1554528.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.