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Information card for entry 2003729
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| Coordinates | 2003729.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C13 H9 Cl N4 O |
|---|---|
| Calculated formula | C13 H9 Cl N4 O |
| SMILES | Clc1ccc(cc1)Nc1nnc(o1)c1ccncc1 |
| Title of publication | A Derivative of 1,3,4-Oxadiazole |
| Authors of publication | Wang, X.; Wang, W.; Liu, H.-X.; Tan, M.-Y.; Li, M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 8 |
| Pages of publication | 1585 - 1587 |
| a | 7.08 ± 0.002 Å |
| b | 14.245 ± 0.001 Å |
| c | 12.072 ± 0.003 Å |
| α | 90° |
| β | 95.86 ± 0.02° |
| γ | 90° |
| Cell volume | 1211.2 ± 0.5 Å3 |
| Cell temperature | 294 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 significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Goodness-of-fit parameter for significantly intense reflections | 1.88 |
| Diffraction radiation wavelength | 1.5418 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.