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Information card for entry 4038057
Preview
| Coordinates | 4038057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-fluoro-2-phenylbenzo[5,6]phenanthro[4,3-b]thiophene |
|---|---|
| Formula | C26 H15 F S |
| Calculated formula | C26 H15 F S |
| SMILES | s1c2c3c4c5ccccc5ccc4ccc3c(F)cc2cc1c1ccccc1 |
| Title of publication | Convergent Strategy for the Synthesis of Oxa-, Thia-, and Selena[5]helicenes by Acetylene-Activated S<sub>N</sub>Ar Reactions. |
| Authors of publication | Hoenig, Samuel M.; Yan, Youmian; Dougherty, Emily A.; Hudson, Reuben; Petovic, Sava; Lee, Christopher K.; Hu, Yusheng; Gomez, Lucas S.; Katz, Jeffrey L. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 6 |
| Pages of publication | 4553 - 4559 |
| a | 12.8863 ± 0.0005 Å |
| b | 18.6245 ± 0.0007 Å |
| c | 7.636 ± 0.0003 Å |
| α | 90° |
| β | 97.048 ± 0.002° |
| γ | 90° |
| Cell volume | 1818.8 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.03 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038057.cif |
| 250092 | 2020-04-04 | cif/ Updating files of 4038056, 4038057 Original log message: Adding full bibliography for 4038056--4038057.cif. |
4038057.cif |
| 249340 | 2020-03-13 | cif/ Adding structures of 4038057 via cif-deposit CGI script. |
4038057.cif |
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Users of the data should acknowledge the original authors of the
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