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Information card for entry 2243491
Preview
| Coordinates | 2243491.cif |
|---|---|
| Structure factors | 2243491.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4,6-Trimethylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione monohydrate |
|---|---|
| Formula | C11 H14 N2 O3 |
| Calculated formula | C11 H14 N2 O3 |
| Title of publication | Synthesis, crystal structure at 219K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione monohydrate |
| Authors of publication | Zouitini, Ayman; Faizi, Md. Serajul Haque; Ouzidan, Younes; Ouazzani Chahdi, Fouad; Marrot, Jérôme; Prim, Damien; Dege, Necmi; Mashrai, Ashraf |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 8 |
| Pages of publication | 1296 - 1301 |
| a | 7.0695 ± 0.0004 Å |
| b | 10.8321 ± 0.0005 Å |
| c | 14.4349 ± 0.0006 Å |
| α | 90° |
| β | 101.556 ± 0.003° |
| γ | 90° |
| Cell volume | 1082.98 ± 0.09 Å3 |
| Cell temperature | 219 ± 2 K |
| Ambient diffraction temperature | 219 ± 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 | 0.0802 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.243 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254389 (current) | 2020-07-18 | cif/ hkl/ Adding structures of 2243491 via cif-deposit CGI script. |
2243491.cif 2243491.hkl |
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Users of the data should acknowledge the original authors of the
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