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Information card for entry 7205786
Preview
| Coordinates | 7205786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H6 Br N O3 S |
|---|---|
| Calculated formula | C13 H6 Br N O3 S |
| SMILES | Brc1ccc2c(c1)C(=O)c1c(S2)ccc(N(=O)=O)c1 |
| Title of publication | Evaluation of intermolecular interactions in thioxanthone derivatives: substituent effect on crystal diversity |
| Authors of publication | Jacob, C.; da Piedade, Fátima M.; Robalo, M. Paula; Duarte, M. Teresa |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2604 |
| a | 7.772 ± 0.003 Å |
| b | 11.979 ± 0.004 Å |
| c | 13.235 ± 0.005 Å |
| α | 90° |
| β | 104.844 ± 0.005° |
| γ | 90° |
| Cell volume | 1191.1 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1099 |
| Residual factor for significantly intense reflections | 0.0847 |
| Weighted residual factors for significantly intense reflections | 0.2288 |
| Weighted residual factors for all reflections included in the refinement | 0.2477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205786.cif |
| 180388 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/57. |
7205786.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205786.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205786.cif |
| 21010 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205784, 7205785, 7205786, 7205787, 7205788 via cif-deposit CGI script. |
7205786.cif |
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Users of the data should acknowledge the original authors of the
structural data.