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Information card for entry 2009065
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| Coordinates | 2009065.cif |
|---|---|
| Structure factors | 2009065.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Methyl-3-(1-oxo-decyl)-1,3,4-thiadiazole-2(3H)-2-thione |
|---|---|
| Formula | C13 H22 N2 O S2 |
| Calculated formula | C13 H22 N2 O S2 |
| SMILES | S1C(=S)N(N=C1C)C(=O)CCCCCCCCC |
| Title of publication | 5-Methyl-3-nonanoyl-1,3,4-thiadiazole-2(3<i>H</i>)-thione and 3-decanoyl-5-methyl-1,3,4-thiadiazole-2(3<i>H</i>)-thione |
| Authors of publication | Low, John Nicolson; Cook, Andrew; Imrie, Corrie T.; Wardell, James L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 10 |
| Pages of publication | IUC9900123 |
| a | 8.0494 ± 0.0007 Å |
| b | 9.2472 ± 0.0004 Å |
| c | 20.1232 ± 0.0016 Å |
| α | 90° |
| β | 94.709 ± 0.003° |
| γ | 90° |
| Cell volume | 1492.8 ± 0.19 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1175 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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