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Information card for entry 7215891
Preview
| Coordinates | 7215891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H6 Br2 S2 |
|---|---|
| Calculated formula | C14 H6 Br2 S2 |
| SMILES | Brc1cc2sc3c4c(sc3c2cc1)cc(Br)cc4 |
| Title of publication | Optical gap in herringbone and π-stacked crystals of [1]benzothieno[3,2-b]benzothiophene and its brominated derivative |
| Authors of publication | Vyas, Vijay S.; Gutzler, Rico; Nuss, Jürgen; Kern, Klaus; Lotsch, Bettina V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 32 |
| Pages of publication | 7389 |
| a | 7.339 ± 0.005 Å |
| b | 3.915 ± 0.003 Å |
| c | 22.078 ± 0.014 Å |
| α | 90° |
| β | 99.08 ± 0.009° |
| γ | 90° |
| Cell volume | 626.4 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0966 |
| Residual factor for significantly intense reflections | 0.092 |
| Weighted residual factors for significantly intense reflections | 0.2529 |
| Weighted residual factors for all reflections included in the refinement | 0.2555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.187 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215891.cif |
| 180489 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/58. |
7215891.cif |
| 121625 | 2014-08-08 | cif/ Updating files of 7215891, 7215892 Original log message: Adding full bibliography for 7215891--7215892.cif. |
7215891.cif |
| 113814 | 2014-05-15 | cif/ Adding structures of 7215891, 7215892 via cif-deposit CGI script. |
7215891.cif |
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Users of the data should acknowledge the original authors of the
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