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Information card for entry 2003362
Preview
| Coordinates | 2003362.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C10 H12 N5 O0.5 |
|---|---|
| Calculated formula | C10 H12 N5 O0.5 |
| SMILES | Nc1nnc(c(n1)N)c1ccccc1C.O |
| Title of publication | 3,5-Diamino-6-(2-methylphenyl)-1,2,4-triazine Monohydrate: an Analogue of Lamotrigine |
| Authors of publication | Janes, R. W.; Palmer, R. A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 4 |
| Pages of publication | 685 - 688 |
| a | 9.672 ± 0.002 Å |
| b | 11.69 ± 0.002 Å |
| c | 19.184 ± 0.004 Å |
| α | 90° |
| β | 95.12 ± 0.02° |
| γ | 90° |
| Cell volume | 2160.4 ± 0.7 Å3 |
| Cell temperature | 293 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 significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Goodness-of-fit parameter for significantly intense reflections | 1.37 |
| 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.