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Information card for entry 2239611
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| Coordinates | 2239611.cif |
|---|---|
| Structure factors | 2239611.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(<i>E</i>)-(4-Hydroxybenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C10 H10 N4 O S |
| Calculated formula | C10 H10 N4 O S |
| SMILES | S=C1N(/N=C/c2ccc(O)cc2)C(=NN1)C |
| Title of publication | 4-[(<i>E</i>)-(4-Hydroxybenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Sarojini, Balladka K.; Manjula, Padmanabha S.; Narayana, B.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o733 - o734 |
| a | 5.7677 ± 0.0005 Å |
| b | 7.7233 ± 0.0008 Å |
| c | 12.7269 ± 0.0012 Å |
| α | 84.104 ± 0.008° |
| β | 77.719 ± 0.008° |
| γ | 73.358 ± 0.009° |
| Cell volume | 530.22 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1407 |
| Weighted residual factors for all reflections included in the refinement | 0.1511 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239611.cif 2239611.hkl |
| 181315 | 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 2/23/96. |
2239611.cif 2239611.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. |
2239611.cif 2239611.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239611.cif 2239611.hkl |
| 115028 | 2014-06-02 | cif/ hkl/ Adding structures of 2239611 via cif-deposit CGI script. |
2239611.cif 2239611.hkl |
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Users of the data should acknowledge the original authors of the
structural data.