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Information card for entry 2235453
Preview
| Coordinates | 2235453.cif |
|---|---|
| Structure factors | 2235453.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-[(2-Bromobenzylidene)amino]-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazole- 5(4<i>H</i>)-thione |
|---|---|
| Formula | C14 H10 Br N5 S |
| Calculated formula | C14 H10 Br N5 S |
| SMILES | Brc1c(/C=N/N2C(=NNC2=S)c2ccncc2)cccc1 |
| Title of publication | 4-[(2-Bromobenzylidene)amino]-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Gao, Wei; Li, Xian; Wang, Xin-Ling; Yang, Jing; Wu, Xue-Fen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o1996 |
| a | 10.406 ± 0.003 Å |
| b | 17.299 ± 0.005 Å |
| c | 15.858 ± 0.004 Å |
| α | 90° |
| β | 103.719 ± 0.005° |
| γ | 90° |
| Cell volume | 2773.2 ± 1.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235453.cif 2235453.hkl |
| 181276 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/54. |
2235453.cif 2235453.hkl |
| 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. |
2235453.cif 2235453.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235453.cif 2235453.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235453.cif 2235453.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235453.cif 2235453.hkl |
| 63922 | 2012-08-10 | cif/ Adding structures of 2235453 via cif-deposit CGI script. |
2235453.cif |
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Users of the data should acknowledge the original authors of the
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