Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554530
Preview
| Coordinates | 1554530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 H3 F N6 O4 |
|---|---|
| Calculated formula | C3 H3 F N6 O4 |
| SMILES | FC(N(=O)=O)(N(=O)=O)Cn1nnnc1 |
| 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 | 11.4331 ± 0.0011 Å |
| b | 5.7212 ± 0.0006 Å |
| c | 11.2434 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 735.44 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0628 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
1554530.cif |
| 237313 | 2019-11-24 | cif/ Adding structures of 1554528, 1554529, 1554530, 1554531 via cif-deposit CGI script. |
1554530.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.