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Information card for entry 2235111
Preview
| Coordinates | 2235111.cif |
|---|---|
| Structure factors | 2235111.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1<i>H</i>-1,2,4-triazole- 5(4<i>H</i>)-thione |
|---|---|
| Formula | C12 H13 Br N4 O S |
| Calculated formula | C12 H13 Br N4 O S |
| SMILES | Brc1ccc(O)c(/C=N/N2C(=S)NN=C2CCC)c1 |
| Title of publication | 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Wu, Xin; Yuan, Cai-Xia; Ma, Ling; Zhai, Kai-Lu; Zhu, Miao-Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1674 |
| a | 8.042 ± 0.005 Å |
| b | 13.187 ± 0.008 Å |
| c | 13.408 ± 0.008 Å |
| α | 97.406 ± 0.009° |
| β | 92.956 ± 0.01° |
| γ | 95.916 ± 0.009° |
| Cell volume | 1399.5 ± 1.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.09 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
| 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. |
2235111.cif 2235111.hkl |
| 181273 | 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 2/23/51. |
2235111.cif 2235111.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. |
2235111.cif 2235111.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235111.cif 2235111.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. | 2235111.cif 2235111.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235111.cif 2235111.hkl |
| 61776 | 2012-07-05 | cif/ Adding structures of 2235111 via cif-deposit CGI script. |
2235111.cif |
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Users of the data should acknowledge the original authors of the
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