Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4038949
Preview
| Coordinates | 4038949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 10,10'-spirobi[[1,2,5]thiadiazolo[3',4':6,7] fluoreno[2,3-c][1,2,5]thiadiazole] |
|---|---|
| Formula | C25 H8 N8 S4 |
| Calculated formula | C25 H8 N8 S4 |
| Title of publication | Molecular Organization of 2,1,3-Benzothiadiazoles in the Solid State. |
| Authors of publication | Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Pages of publication | 5034 - 5045 |
| a | 13.1602 ± 0.0007 Å |
| b | 12.283 ± 0.0006 Å |
| c | 14.3308 ± 0.0007 Å |
| α | 90° |
| β | 111.651 ± 0.002° |
| γ | 90° |
| Cell volume | 2153.09 ± 0.19 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260368 (current) | 2021-01-02 | cif/ Adding structures of 4038949 via cif-deposit CGI script. |
4038949.cif |
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.