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Information card for entry 7245938
Preview
| Coordinates | 7245938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H4 N4 S5 |
|---|---|
| Calculated formula | C10 H4 N4 S5 |
| SMILES | C1(=C2SC=CS2)SC=CS1.c1(c(C#N)nsn1)C#N |
| 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 | 6.6346 ± 0.0004 Å |
| b | 13.3837 ± 0.0008 Å |
| c | 15.6515 ± 0.0009 Å |
| α | 88.032 ± 0.002° |
| β | 86.315 ± 0.002° |
| γ | 79.276 ± 0.003° |
| Cell volume | 1362.33 ± 0.14 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0827 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.1524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| 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. |
7245938.cif |
| 279656 | 2022-12-01 | cif/ Adding structures of 7245938, 7245939, 7245940, 7245941, 7245942 via cif-deposit CGI script. |
7245938.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.