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Information card for entry 4000688
Preview
| Coordinates | 4000688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H28 N6 S3 |
|---|---|
| Calculated formula | C11 H28 N6 S3 |
| SMILES | S=C(N)N.S=C(N)N.S=C(N)N.C1CCCCCCC1 |
| 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 | 12.465 ± 0.005 Å |
| b | 15.555 ± 0.007 Å |
| c | 10.392 ± 0.004 Å |
| α | 90° |
| β | 113.99 ± 0.03° |
| γ | 90° |
| Cell volume | 1840.9 ± 1.4 Å3 |
| Cell temperature | 210 K |
| Ambient diffraction temperature | 210 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 | 0.0573 |
| Weighted residual factors for all reflections included in the refinement | 0.0673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0086 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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.