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Information card for entry 7243961
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| Coordinates | 7243961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-Bromobenzo[c][1,2,5]thiadiazole |
|---|---|
| Chemical name | 4-Bromobenzo[c][1,2,5]thiadiazole |
| Formula | C6 H3 Br N2 S |
| Calculated formula | C6 H3 Br N2 S |
| SMILES | Brc1c2nsnc2ccc1 |
| Title of publication | Probing the nature of donor-acceptor effects in conjugated materials: a joint experimental and computational study of model conjugated oligomers. |
| Authors of publication | Anderson, Trent E.; Culver, Evan W.; Badía-Domínguez, Irene; Wilcox, Wyatt D.; Buysse, Claire E.; Ruiz Delgado, M. Carmen; Rasmussen, Seth C. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2021 |
| a | 7.1075 ± 0.001 Å |
| b | 7.197 ± 0.0012 Å |
| c | 7.635 ± 0.001 Å |
| α | 68.754 ± 0.007° |
| β | 76.414 ± 0.007° |
| γ | 69.876 ± 0.008° |
| Cell volume | 339.06 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0277 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270847 (current) | 2021-11-24 | cif/ Adding structures of 7243961, 7243962 via cif-deposit CGI script. |
7243961.cif |
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Users of the data should acknowledge the original authors of the
structural data.