Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7245940
Preview
| Coordinates | 7245940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H4 F4 N2 S5 |
|---|---|
| Calculated formula | C12 H4 F4 N2 S5 |
| SMILES | C1=CSC(S1)=C1SC=CS1.s1nc2c(n1)c(F)c(F)c(F)c2F |
| Title of publication | New charge-transfer complexes of 1,2,5-chalcogenadiazoles with tetrathiafulvalenes |
| Authors of publication | Chulanova, Elena A.; Radiush, Ekaterina A.; Balmohammadi, Yaser; Beckmann, Jens; Grabowsky, Simon; Zibarev, Andrey V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 3 |
| Pages of publication | 391 - 402 |
| a | 9.8502 ± 0.0005 Å |
| b | 10.6342 ± 0.0005 Å |
| c | 14.8943 ± 0.0007 Å |
| α | 90° |
| β | 103.318 ± 0.002° |
| γ | 90° |
| Cell volume | 1518.2 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281462 (current) | 2023-03-04 | cif/ Updating files of 7245938, 7245939, 7245940, 7245941, 7245942 Original log message: Adding full bibliography for 7245938--7245942.cif. |
7245940.cif |
| 279656 | 2022-12-01 | cif/ Adding structures of 7245938, 7245939, 7245940, 7245941, 7245942 via cif-deposit CGI script. |
7245940.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.