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Information card for entry 2241281
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| Coordinates | 2241281.cif |
|---|---|
| Structure factors | 2241281.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(<i>E</i>)-(4-Fluorobenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C10 H9 F N4 S |
| Calculated formula | C10 H9 F N4 S |
| SMILES | S=C1N(/N=C/c2ccc(F)cc2)C(=NN1)C |
| Title of publication | Crystal structure of 4-[(<i>E</i>)-(4-fluorobenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Manjula, P. S.; Sarojini, B. K.; Narayana, B.; Byrappa, K.; Madan Kumar, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o912 - o913 |
| a | 9.1878 ± 0.0013 Å |
| b | 11.0083 ± 0.0016 Å |
| c | 12.9851 ± 0.0018 Å |
| α | 99.526 ± 0.006° |
| β | 104.963 ± 0.013° |
| γ | 113.202 ± 0.019° |
| Cell volume | 1112.1 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.127 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.2409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241281.cif 2241281.hkl |
| 170166 | 2015-11-07 | cif/ hkl/ Adding structures of 2241281 via cif-deposit CGI script. |
2241281.cif 2241281.hkl |
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Users of the data should acknowledge the original authors of the
structural data.