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Information card for entry 2003236
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| Coordinates | 2003236.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C11 H24 N6 S3 |
|---|---|
| Calculated formula | C11 H24 N6 S3 |
| SMILES | C1CC=CCCC=C1.NC(=S)N.NC(=S)N.NC(=S)N |
| Title of publication | A Thiourea–1,5-Cyclooctadiene Clathrate at 173 K |
| Authors of publication | Garneau, I.; Raymond, S.; Brisse, F. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 3 |
| Pages of publication | 538 - 541 |
| a | 12.241 ± 0.005 Å |
| b | 16.05 ± 0.05 Å |
| c | 9.63 ± 0.004 Å |
| α | 90° |
| β | 110.73 ± 0.03° |
| γ | 90° |
| Cell volume | 1769 ± 6 Å3 |
| Cell temperature | 173 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 significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0539 |
| Goodness-of-fit parameter for significantly intense reflections | 1.872 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | GraphitemonochromatedCuKį¾± |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.