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Information card for entry 2237943
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| Coordinates | 2237943.cif |
|---|---|
| Structure factors | 2237943.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Methyl-4-{(<i>E</i>)-[4-(methylsulfanyl)benzylidene]amino}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C11 H12 N4 S2 |
| Calculated formula | C11 H12 N4 S2 |
| SMILES | S=C1NN=C(N1/N=C/c1ccc(SC)cc1)C |
| Title of publication | 3-Methyl-4-{(<i>E</i>)-[4-(methylsulfanyl)benzylidene]amino}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Sarojini, B. K.; Manjula, P. S.; Hegde, Gurumurthy; Kour, Dalbir; Gupta, Vivek K.; Kant, Rajni |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o718 - o719 |
| a | 7.7873 ± 0.0002 Å |
| b | 9.5982 ± 0.0002 Å |
| c | 9.6041 ± 0.0002 Å |
| α | 76.608 ± 0.002° |
| β | 70.602 ± 0.002° |
| γ | 68.57 ± 0.002° |
| Cell volume | 625.3 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237943.cif 2237943.hkl |
| 181301 | 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 2/23/79. |
2237943.cif 2237943.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. |
2237943.cif 2237943.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237943.cif 2237943.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237943.cif 2237943.hkl |
| 86631 | 2013-07-11 | cif/ Adding structures of 2237943 via cif-deposit CGI script. |
2237943.cif |
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Users of the data should acknowledge the original authors of the
structural data.