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Information card for entry 2006161
Preview
| Coordinates | 2006161.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-benzylseleno-N-butylthiophen-3-carboxamide |
|---|---|
| Formula | C16 H19 N O S Se |
| Calculated formula | C16 H19 N O S Se |
| SMILES | [Se](c1sccc1C(=O)NCCCC)Cc1ccccc1 |
| Title of publication | <i>N</i>-Butylthiophene-3-carboxamide and 2-Benzylseleno-<i>N</i>-butylthiophene-3-carboxamide at 130K |
| Authors of publication | Gable, Robert W.; Laws, Melissa J.; Schiesser, Carl H. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 5 |
| Pages of publication | 641 - 644 |
| a | 8.4701 ± 0.0009 Å |
| b | 21.624 ± 0.002 Å |
| c | 9.34 ± 0.0009 Å |
| α | 90° |
| β | 114.497 ± 0.008° |
| γ | 90° |
| Cell volume | 1556.7 ± 0.3 Å3 |
| Cell temperature | 130 ± 1 K |
| Ambient diffraction temperature | 130 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0303 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for all reflections | 0.0777 |
| Weighted residual factors for significantly intense reflections | 0.0771 |
| Goodness-of-fit parameter for all reflections | 1.169 |
| Goodness-of-fit parameter for significantly intense reflections | 1.176 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα(nickelfiltered) |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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