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Information card for entry 4133779
Preview
| Coordinates | 4133779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H24 O S2 |
|---|---|
| Calculated formula | C31 H24 O S2 |
| SMILES | s1c(c(c2ccccc12)c1c(OC)ccc2ccccc12)c1c(sc(c1C)c1ccccc1)C |
| Title of publication | Photo-Lewis Acid Generator Based on Radical-Free 6π Photo-Cyclization Reaction. |
| Authors of publication | Mizutsu, Ryo; Asato, Ryosuke; Martin, Colin J.; Yamada, Mihoko; Nishikawa, Yoshiko; Katao, Shohei; Yamada, Miku; Nakashima, Takuya; Kawai, Tsuyoshi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 51 |
| Pages of publication | 20043 - 20047 |
| a | 14.7058 ± 0.0003 Å |
| b | 10.8534 ± 0.0002 Å |
| c | 16.2209 ± 0.0003 Å |
| α | 90° |
| β | 114.202 ± 0.008° |
| γ | 90° |
| Cell volume | 2361.43 ± 0.17 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0349 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133779.cif |
| 246553 | 2020-01-04 | cif/ Updating files of 4133779, 4133780 Original log message: Adding full bibliography for 4133779--4133780.cif. |
4133779.cif |
| 245124 | 2019-12-14 | cif/ Adding structures of 4133779 via cif-deposit CGI script. |
4133779.cif |
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Users of the data should acknowledge the original authors of the
structural data.