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Information card for entry 4000686
Preview
| Coordinates | 4000686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H26 N6 S3 |
|---|---|
| Calculated formula | C10 H26 N6 S3 |
| SMILES | S=C(N)N.S=C(N)N.S=C(N)N.C1CCCCCC1 |
| Title of publication | Investigations of the Phase Transitions in Thiourea Inclusion Compounds with Cycloheptane, Cyclooctane, and Cyclooctanone |
| Authors of publication | Thierry Maris; Michael J. Henson; Stephen J. Heyes; Keith Prout |
| Journal of publication | Chem. Mater. |
| Year of publication | 2001 |
| Journal volume | 13 |
| Pages of publication | 2483 - 2492 |
| a | 12.406 ± 0.008 Å |
| b | 15.535 ± 0.008 Å |
| c | 10.14 ± 0.009 Å |
| α | 90° |
| β | 114.27 ± 0.03° |
| γ | 90° |
| Cell volume | 1782 ± 2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0083 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.