Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020737
Preview
| Coordinates | 2020737.cif |
|---|---|
| Structure factors | 2020737.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,6-Bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole |
|---|---|
| Formula | C30 H18 N4 S |
| Calculated formula | C30 H18 N4 S |
| SMILES | s1nc2c(n1)cc(n1c3ccccc3c3ccccc13)c(n1c3ccccc3c3ccccc13)c2 |
| Title of publication | Crystal structure of 5,6-bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole: distortion from a hypothetical higher-symmetry structure |
| Authors of publication | Averkiev, Boris B.; Davydenko, Iryna; Wang, Xu; Barlow, Stephen; Marder, Seth R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 319 - 324 |
| a | 8.3617 ± 0.0008 Å |
| b | 8.7261 ± 0.0008 Å |
| c | 8.859 ± 0.0008 Å |
| α | 104.451 ± 0.001° |
| β | 94.187 ± 0.001° |
| γ | 112.344 ± 0.001° |
| Cell volume | 568.69 ± 0.09 Å3 |
| Cell temperature | 215 ± 2 K |
| Ambient diffraction temperature | 215 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196536 (current) | 2017-05-06 | cif/ Updating files of 2020737, 2020738 Original log message: Adding full bibliography for 2020737--2020738.cif. |
2020737.cif 2020737.hkl |
| 194087 | 2017-03-08 | cif/ hkl/ Adding structures of 2020737, 2020738 via cif-deposit CGI script. |
2020737.cif 2020737.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.