Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4000692
Preview
| Coordinates | 4000692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H26 N6 O S3 |
|---|---|
| Calculated formula | C11 H26 N6 O S3 |
| SMILES | O=C1CCCCCCC1.S=C(N)N.S=C(N)N.S=C(N)N |
| 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 | 12.637 ± 0.0014 Å |
| b | 15.518 ± 0.002 Å |
| c | 10.293 ± 0.0014 Å |
| α | 90° |
| β | 117.38 ± 0.01° |
| γ | 90° |
| Cell volume | 1792.4 ± 0.4 Å3 |
| Cell temperature | 120 K |
| Number of distinct elements | 5 |
| 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 | 0.0373 |
| Weighted residual factors for all reflections included in the refinement | 0.0434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
Version history is temporarily not available due to server issues.
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.