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Information card for entry 2238397
Preview
| Coordinates | 2238397.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 5-Bromoisatin-3-thiosemicarbazone |
|---|---|
| Chemical name | 1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazone |
| Formula | C9 H7 Br N4 O S |
| Calculated formula | C9 H7 Br N4 O S |
| SMILES | NC(=S)N/N=C1\C(=O)Nc2c1cc(Br)cc2 |
| Title of publication | 1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazone |
| Authors of publication | Bandeira, Katlen C. T.; Bresolin, Leandro; Näther, Christian; Jess, Inke; Oliveira, Adriano B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1251 - o1252 |
| a | 4.0185 ± 0.0002 Å |
| b | 14.6418 ± 0.0008 Å |
| c | 18.8276 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1107.78 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238397.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238397.cif |
| 88242 | 2013-09-04 | cif/ Adding structures of 2238397 via cif-deposit CGI script. |
2238397.cif |
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Users of the data should acknowledge the original authors of the
structural data.