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Information card for entry 2005516
Preview
| Coordinates | 2005516.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C11 H16 Br N5 O2 |
|---|---|
| Calculated formula | C11 H16 Br N5 O2 |
| SMILES | Nc1nnc(c(n1)N)c1ccccc1Br.CO.CO |
| Title of publication | 3,5-Diamino-6-(2-bromophenyl)-1,2,4-triazine Dimethanol Solvate: an Analogue of Lamotrigine |
| Authors of publication | Janes, R. W.; Palmer, R. A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 10 |
| Pages of publication | 2627 - 2629 |
| a | 10.516 ± 0.003 Å |
| b | 12.855 ± 0.004 Å |
| c | 11.623 ± 0.002 Å |
| α | 90° |
| β | 109.1 ± 0.02° |
| γ | 90° |
| Cell volume | 1484.7 ± 0.7 Å3 |
| Cell temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.0577 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.