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Information card for entry 1540521
Preview
| Coordinates | 1540521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H32 O2 S2 |
|---|---|
| Calculated formula | C28 H32 O2 S2 |
| SMILES | c12ccc3c4cc(C(=O)CCCCCC)sc4ccc3c1cc(C(=O)CCCCCC)s2 |
| 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 | 5.4552 ± 0.0002 Å |
| b | 9.113 ± 0.0003 Å |
| c | 24.9685 ± 0.0008 Å |
| α | 80.515 ± 0.002° |
| β | 88.025 ± 0.002° |
| γ | 77.197 ± 0.002° |
| Cell volume | 1193.85 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0416 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540521.cif |
| 176428 | 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. |
1540521.cif |
| 175911 | 2016-02-04 | cif/ Updating files of 1540519, 1540520, 1540521, 1540522, 1540523 Original log message: Adding full bibliography for 1540519--1540523.cif. |
1540521.cif |
| 170225 | 2015-11-12 | cif/ Adding structures of 1540519, 1540520, 1540521, 1540522, 1540523 via cif-deposit CGI script. |
1540521.cif |
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Users of the data should acknowledge the original authors of the
structural data.