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Information card for entry 2311823
Preview
| Coordinates | 2311823.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,6-Dibromo-2-(4-<i>tert</i>-butylphenyl)-5-(4-methylstyryl)thieno[3,2-<i>b</i>]thiophene |
|---|---|
| Formula | C25 H22 Br2 S2 |
| Calculated formula | C25 H22 Br2 S2 |
| SMILES | c1(c(c2c(c(c(c3ccc(cc3)C(C)(C)C)s2)Br)s1)Br)/C=C/c1ccc(cc1)C |
| Title of publication | Stacking patterns of thieno[3,2-b]thiophenes functionalized by sequential palladium-catalyzed Suzuki and Heck cross-coupling reactions. |
| Authors of publication | Nguyen, Hien; Nguyen Bich, Ngan; Dang, Tung T.; Van Meervelt, Luc |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | Pt 9 |
| Pages of publication | 895 - 899 |
| a | 9.5401 ± 0.0012 Å |
| b | 10.1575 ± 0.0017 Å |
| c | 12.1711 ± 0.0016 Å |
| α | 106.933 ± 0.013° |
| β | 98.599 ± 0.011° |
| γ | 92.192 ± 0.013° |
| Cell volume | 1111.4 ± 0.3 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0602 |
| Weighted residual factors for all reflections included in the refinement | 0.0626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311823.cif |
| 246127 | 2019-12-26 | cif/ Adding structures of 2311821, 2311822, 2311823 via cif-deposit CGI script. |
2311823.cif |
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Users of the data should acknowledge the original authors of the
structural data.