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Information card for entry 2003511
Preview
| Coordinates | 2003511.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C13 H9 Br O S |
|---|---|
| Calculated formula | C13 H9 Br O S |
| SMILES | Brc1ccc(cc1)/C=C/C(=O)c1cscc1 |
| Title of publication | 3-(4-Bromophenyl)-1-(3-thienyl)-2-propen-1-one (BTC) |
| Authors of publication | He, Y.; Wu, Q.; Su, G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 6 |
| Pages of publication | 1167 - 1168 |
| a | 5.978 ± 0.002 Å |
| b | 4.945 ± 0.002 Å |
| c | 20.168 ± 0.004 Å |
| α | 90° |
| β | 95.8 ± 0.03° |
| γ | 90° |
| Cell volume | 593.1 ± 0.3 Å3 |
| Cell temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.052 |
| Goodness-of-fit parameter for significantly intense reflections | 1.39 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| 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.