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Information card for entry 2008135
Preview
| Coordinates | 2008135.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C20 H18 N8 O2 |
|---|---|
| Calculated formula | C20 H18 N8 O2 |
| SMILES | n1ccccc1c1nc[nH]n1.n1ccccc1c1nc[nH]n1.Oc1ccc(O)cc1 |
| Title of publication | A 2:1 co-crystal of 5-(2-pyridyl)-1<i>H</i>-1,2,4-triazole and 1,4-dihydroxybenzene |
| Authors of publication | Nieuwenhuyzen, M.; Keirse, R.; Shaw, B.; Vos, J. G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 2 |
| Pages of publication | 264 - 266 |
| a | 20.745 ± 0.002 Å |
| b | 9.921 ± 0.001 Å |
| c | 9.232 ± 0.001 Å |
| α | 90° |
| β | 101.15 ± 0.01° |
| γ | 90° |
| Cell volume | 1864.2 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections | 0.095 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Goodness-of-fit parameter for all reflections | 1.04 |
| Goodness-of-fit parameter for significantly intense reflections | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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