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Information card for entry 7249666
Preview
| Coordinates | 7249666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H3 Br N4 O3 |
|---|---|
| Calculated formula | C8 H3 Br N4 O3 |
| Title of publication | R-substituent vs exocyclic oxygen: influence on synthesis and crystal packing of R-[1,2,5]oxadiazolo[3,4-c]cinnoline mono- and dioxides |
| Authors of publication | Zelenov, Victor Petrovich; Fedyanin, Ivan V.; Samigullina, Aida I.; Larin, Alexander; Sheremetev, Aleksei B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| a | 8.6295 ± 0.0002 Å |
| b | 6.38437 ± 0.00016 Å |
| c | 16.6319 ± 0.0004 Å |
| α | 90° |
| β | 91.796 ± 0.002° |
| γ | 90° |
| Cell volume | 915.87 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0259 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| 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 |
|---|---|---|---|
| 296222 (current) | 2024-12-05 | cif/ Adding structures of 7249665, 7249666, 7249667, 7249668, 7249669 via cif-deposit CGI script. |
7249666.cif |
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Users of the data should acknowledge the original authors of the
structural data.