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Information card for entry 7249655
Preview
| Coordinates | 7249655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H8 N14 O9 |
|---|---|
| Calculated formula | C18 H8 N14 O9 |
| Title of publication | Cocrystals of [1,2,5]oxadiazolo[3,4-c]cinnoline 5-oxides and 1,5-dioxides: step-by-step development of crystal engineering of energetic materials |
| Authors of publication | Baraboshkin, Nikita; Zelenov, Victor Petrovich; Fedyanin, Ivan V.; Samigullina, Aida I.; Klenov, Michael S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| a | 7.5638 ± 0.0002 Å |
| b | 9.2989 ± 0.0002 Å |
| c | 15.196 ± 0.0004 Å |
| α | 93.97 ± 0.001° |
| β | 92.746 ± 0.001° |
| γ | 100.653 ± 0.001° |
| Cell volume | 1045.86 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0889 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296183 (current) | 2024-12-03 | cif/ Adding structures of 7249654, 7249655 via cif-deposit CGI script. |
7249655.cif |
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Users of the data should acknowledge the original authors of the
structural data.