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Information card for entry 2240995
Preview
| Coordinates | 2240995.cif |
|---|---|
| Structure factors | 2240995.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(<i>E</i>)-(3,4-Dimethoxybenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C12 H14 N4 O2 S |
| Calculated formula | C12 H14 N4 O2 S |
| SMILES | N1N=C(N(C1=S)/N=C/c1cc(c(cc1)OC)OC)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 | 7.3112 ± 0.0004 Å |
| b | 16.0793 ± 0.0009 Å |
| c | 22.8994 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2692 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0848 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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 |
2240995.cif 2240995.hkl |
| 153381 | 2015-08-13 | cif/ hkl/ Adding structures of 2240994, 2240995, 2240996 via cif-deposit CGI script. |
2240995.cif 2240995.hkl |
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