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Information card for entry 7247738
Preview
| Coordinates | 7247738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H4 N4 O3 |
|---|---|
| Calculated formula | C8 H4 N4 O3 |
| SMILES | O=n1nc2non(=O)c2c2c1cccc2 |
| Title of publication | What are the prospects of [1,2,5]oxadiazolo[3,4-c]cinnoline 5-oxides, 1,5-dioxides and their nitro derivatives as high-energy-density materials? Synthesis, experimental and predicted crystal structures, and calculated explosive properties |
| Authors of publication | Baraboshkin, Nikita M.; Zelenov, Victor P.; Fedyanin, Ivan V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 48 |
| Pages of publication | 6719 - 6739 |
| a | 8.0979 ± 0.0001 Å |
| b | 15.91 ± 0.0001 Å |
| c | 18.7119 ± 0.0001 Å |
| α | 90° |
| β | 95.287 ± 0.001° |
| γ | 90° |
| Cell volume | 2400.54 ± 0.04 Å3 |
| Cell temperature | 99.97 ± 0.13 K |
| Ambient diffraction temperature | 99.97 ± 0.13 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 | 0.0371 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288796 (current) | 2024-01-06 | cif/ Updating files of 7247734, 7247735, 7247736, 7247737, 7247738, 7247739 Original log message: Adding full bibliography for 7247734--7247739.cif. |
7247738.cif |
| 287627 | 2023-11-16 | cif/ Adding structures of 7247734, 7247735, 7247736, 7247737, 7247738, 7247739 via cif-deposit CGI script. |
7247738.cif |
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Users of the data should acknowledge the original authors of the
structural data.