Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 3500113
Preview
| Coordinates | 3500113.cif |
|---|---|
| Structure factors | 3500113.hkl |
| External links | PubChem |
| Common name | Thianaphtene |
|---|---|
| Formula | C8 H6 S |
| Calculated formula | C8 H6 S |
| Title of publication | Thianaphtene in Pnma at 100 K |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2020 |
| a | 7.7245 ± 0.0001 Å |
| b | 14.8852 ± 0.0002 Å |
| c | 5.7824 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 664.865 ± 0.017 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.15 K |
| Number of distinct elements | 3 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301810 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure. |
3500113.cif 3500113.hkl |
| 259065 | 2020-11-10 | cif/ hkl/ Adding structures of 3500113 via cif-deposit CGI script. |
3500113.cif 3500113.hkl |
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.