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Information card for entry 7249654
Preview
| Coordinates | 7249654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H6 N16 O16 |
|---|---|
| Calculated formula | C22.006 H6 N16.006 O16.006 |
| 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 | 6.514 ± 0.0001 Å |
| b | 32.543 ± 0.0008 Å |
| c | 12.9337 ± 0.0003 Å |
| α | 90° |
| β | 92.843 ± 0.002° |
| γ | 90° |
| Cell volume | 2738.38 ± 0.1 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0962 |
| Residual factor for significantly intense reflections | 0.0935 |
| Weighted residual factors for significantly intense reflections | 0.2444 |
| Weighted residual factors for all reflections included in the refinement | 0.2462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7249654.cif |
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