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Information card for entry 2242329
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| Coordinates | 2242329.cif |
|---|---|
| Structure factors | 2242329.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(5-Bromothiophen-2-yl)acetonitrile |
|---|---|
| Formula | C6 H4 Br N S |
| Calculated formula | C6 H4 Br N S |
| SMILES | Brc1sc(cc1)CC#N |
| Title of publication | Crystal structure and Hirshfeld analysis of 2-(5-bromothiophen-2-yl)acetonitrile |
| Authors of publication | Pappenfus, Ted M.; Wood, Tiana L.; Morey, Joseph L.; Wilcox, Wyatt D.; Janzen, Daron E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 189 - 192 |
| a | 9.775 ± 0.004 Å |
| b | 7.278 ± 0.003 Å |
| c | 10.698 ± 0.004 Å |
| α | 90° |
| β | 110.933 ± 0.008° |
| γ | 90° |
| Cell volume | 710.8 ± 0.5 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 all reflections | 0.0576 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242329.cif 2242329.hkl |
| 205430 | 2018-01-20 | cif/ hkl/ Adding structures of 2242329 via cif-deposit CGI script. |
2242329.cif 2242329.hkl |
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Users of the data should acknowledge the original authors of the
structural data.