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Information card for entry 1559633
Preview
| Coordinates | 1559633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene |
|---|---|
| Formula | C33 H28 F6 N2 O2 S2 |
| Calculated formula | C33 H28 F6 N2 O2 S2 |
| Title of publication | Photoinduced swing of a diarylethene thin broad sword shaped crystal: a study on the detailed mechanism |
| Authors of publication | Fujimoto, Ayako; Fujinaga, Noriko; Nishimura, Ryo; Hatano, Eri; Kono, Luna; Nagai, Akira; Sekine, Akiko; Hattori, Yohei; Kojima, Yuko; Yasuda, Nobuhiro; Morimoto, Masakazu; Yokojima, Satoshi; Nakamura, Shinichiro; Feringa, Ben L.; Uchida, Kingo |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 45 |
| Pages of publication | 12307 - 12315 |
| a | 12.2172 ± 0.0003 Å |
| b | 14.5659 ± 0.0004 Å |
| c | 36.9576 ± 0.001 Å |
| α | 90° |
| β | 91.839 ± 0.007° |
| γ | 90° |
| Cell volume | 6573.4 ± 0.3 Å3 |
| Cell temperature | 60 ± 2 K |
| Ambient diffraction temperature | 60 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.4246 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559633.cif |
| 259338 | 2020-11-30 | cif/ Adding structures of 1559620, 1559621, 1559622, 1559623, 1559624, 1559625, 1559626, 1559627, 1559628, 1559629, 1559630, 1559631, 1559632, 1559633, 1559634 via cif-deposit CGI script. |
1559633.cif |
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Users of the data should acknowledge the original authors of the
structural data.