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Information card for entry 7243961
Preview
Coordinates | 7243961.cif |
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Original paper (by DOI) | HTML |
Common name | 4-Bromobenzo[c][1,2,5]thiadiazole |
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Chemical name | 4-Bromobenzo[c][1,2,5]thiadiazole |
Formula | C6 H3 Br N2 S |
Calculated formula | C6 H3 Br N2 S |
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 |
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