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Information card for entry 2012844
Preview
| Coordinates | 2012844.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 7,7'-diiodo-4,4'-bis(2,1,3-benzothiadiazole) |
|---|---|
| Formula | C12 H4 I2 N4 S2 |
| Calculated formula | C12 H4 I2 N4 S2 |
| SMILES | Ic1ccc(c2c1N=S=N2)c1ccc(c2c1N=S=N2)I |
| Title of publication | 4,7-Diiodo-2,1,3-benzothiadiazole and 7,7'-diiodo-4,4'-bi(2,1,3-benzothiadiazole) |
| Authors of publication | Tomura, Masaaki; Akhtaruzzaman, Md.; Suzuki, Kazuharu; Yamashita, Yoshiro |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 7 |
| Pages of publication | o373 - o375 |
| a | 20.892 ± 0.014 Å |
| b | 33.38 ± 0.02 Å |
| c | 3.942 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2749 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.151 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.212 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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