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Information card for entry 2239983
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| Coordinates | 2239983.cif |
|---|---|
| Structure factors | 2239983.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-{[(1<i>H</i>-1,2,4-Triazol-1-yl)methyl]sulfanyl}phenol |
|---|---|
| Formula | C9 H9 N3 O S |
| Calculated formula | C9 H9 N3 O S |
| SMILES | S(Cn1ncnc1)c1ccc(O)cc1 |
| Title of publication | Crystal structure of 4-{[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]sulfanyl}phenol |
| Authors of publication | Zhang, Yong-Le; Zhang, Chuang; Guo, Wei; Wang, Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1106 |
| a | 5.3975 ± 0.001 Å |
| b | 10.0099 ± 0.0019 Å |
| c | 18.311 ± 0.003 Å |
| α | 90° |
| β | 91.01 ± 0.003° |
| γ | 90° |
| Cell volume | 989.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239983.cif 2239983.hkl |
| 181318 | 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 2/23/99. |
2239983.cif 2239983.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. |
2239983.cif 2239983.hkl |
| 123946 | 2014-09-18 | cif/ hkl/ Adding structures of 2239983 via cif-deposit CGI script. |
2239983.cif 2239983.hkl |
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Users of the data should acknowledge the original authors of the
structural data.