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Information card for entry 2239516
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| Coordinates | 2239516.cif |
|---|---|
| Structure factors | 2239516.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[(4-Phenoxyphenyl)sulfanyl]-5-phenyl-1<i>H</i>-1,2,4-triazole |
|---|---|
| Formula | C20 H15 N3 O S |
| Calculated formula | C20 H15 N3 O0.997 S |
| Title of publication | 3-[(4-Phenoxyphenyl)sulfanyl]-5-phenyl-1<i>H</i>-1,2,4-triazole |
| Authors of publication | Ben Othman, Raja; Marchivie, Mathieu; Suzenet, Franck; Routier, Sylvain |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o622 - o623 |
| a | 16.6112 ± 0.0012 Å |
| b | 5.8445 ± 0.0005 Å |
| c | 17.5415 ± 0.001 Å |
| α | 90° |
| β | 93.131 ± 0.005° |
| γ | 90° |
| Cell volume | 1700.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0725 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1353 |
| Weighted residual factors for all reflections included in the refinement | 0.1521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239516.cif 2239516.hkl |
| 181314 | 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 2/23/95. |
2239516.cif 2239516.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. |
2239516.cif 2239516.hkl |
| 112433 | 2014-05-01 | cif/ hkl/ Adding structures of 2239516 via cif-deposit CGI script. |
2239516.cif 2239516.hkl |
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Users of the data should acknowledge the original authors of the
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