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Information card for entry 2240996
Preview
| Coordinates | 2240996.cif |
|---|---|
| Structure factors | 2240996.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(<i>E</i>)-(5-Bromo-2-hydroxybenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C10 H9 Br N4 O S |
| Calculated formula | C10 H9 Br N4 O S |
| SMILES | N1N=C(N(C1=S)/N=C/c1c(ccc(c1)Br)O)C |
| Title of publication | The crystal structures of three 3-methyl-1<i>H</i>-1,2,4-triazole-5-thiones, including a second polymorph of 4-[(<i>E</i>)-(5-bromo-2-hydroxybenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione and a redetermination of 4-amino-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Manjula, Padmanabha S.; Sarojini, Balladka K.; Yathirajan, Hemmige S.; Akkurt, Mehmet; Ersanlı, Cem Cüneyt; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1003 - 1009 |
| a | 4.4122 ± 0.0004 Å |
| b | 14.745 ± 0.0013 Å |
| c | 18.7911 ± 0.0016 Å |
| α | 90° |
| β | 95.828 ± 0.003° |
| γ | 90° |
| Cell volume | 1216.19 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0885 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.1263 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.273 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240996.cif 2240996.hkl |
| 153381 | 2015-08-13 | cif/ hkl/ Adding structures of 2240994, 2240995, 2240996 via cif-deposit CGI script. |
2240996.cif 2240996.hkl |
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