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Information card for entry 2239622
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| Coordinates | 2239622.cif |
|---|---|
| Structure factors | 2239622.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methylsulfanyl-5-phenyl-1,2,4-triazine |
|---|---|
| Formula | C10 H9 N3 S |
| Calculated formula | C10 H9 N3 S |
| SMILES | CSc1nncc(n1)c1ccccc1 |
| Title of publication | 3-Methylsulfanyl-5-phenyl-1,2,4-triazine |
| Authors of publication | Hamri, Salha; Hafid, Abderrafia; Khouili, Mostafa; El Ammari, Lahcen; Ketatni, El Mostafa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o720 |
| a | 7.7513 ± 0.0003 Å |
| b | 12.9191 ± 0.0005 Å |
| c | 9.8262 ± 0.0003 Å |
| α | 90° |
| β | 94.584 ± 0.002° |
| γ | 90° |
| Cell volume | 980.85 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2239622.cif 2239622.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. |
2239622.cif 2239622.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. |
2239622.cif 2239622.hkl |
| 115039 | 2014-06-02 | cif/ hkl/ Adding structures of 2239622 via cif-deposit CGI script. |
2239622.cif 2239622.hkl |
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Users of the data should acknowledge the original authors of the
structural data.