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Information card for entry 1540523
Preview
| Coordinates | 1540523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H26 S2 |
|---|---|
| Calculated formula | C26 H26 S2 |
| SMILES | s1c2c(c3c4c(sc3c(c2c2c1cccc2)CCCC)cccc4)CCCC |
| Title of publication | Sulfoxide-directed metal-free cross-couplings in the expedient synthesis of benzothiophene-based components of materials |
| Authors of publication | Eberhart, Andrew J.; Shrives, Harry; Zhang, Yuntong; Carrër, Amandine; Parry, Adam V. S.; Tate, Daniel J.; Turner, Michael L.; Procter, David J. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 1281 |
| a | 21.1876 ± 0.0007 Å |
| b | 4.6865 ± 0.0002 Å |
| c | 20.8975 ± 0.0008 Å |
| α | 90° |
| β | 91.004 ± 0.002° |
| γ | 90° |
| Cell volume | 2074.71 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0625 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1364 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1540523.cif |
| 175911 | 2016-02-04 | cif/ Updating files of 1540519, 1540520, 1540521, 1540522, 1540523 Original log message: Adding full bibliography for 1540519--1540523.cif. |
1540523.cif |
| 170225 | 2015-11-12 | cif/ Adding structures of 1540519, 1540520, 1540521, 1540522, 1540523 via cif-deposit CGI script. |
1540523.cif |
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Users of the data should acknowledge the original authors of the
structural data.