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Information card for entry 1513745
Preview
| Coordinates | 1513745.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H20 F6 N2 S2 |
|---|---|
| Calculated formula | C27 H20 F6 N2 S2 |
| SMILES | Cc1nccc(c1)c1cc(c(s1)C)C1=C(c2cc(sc2C)c2ccnc(c2)C)C(C(C1(F)F)(F)F)(F)F |
| Title of publication | Asymmetric photoreaction of a diarylethene in hydrogen-bonded cocrystals with chiral molecules. |
| Authors of publication | Ichikawa, Tomohiro; Morimoto, Masakazu; Irie, Masahiro |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2014 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 199 - 204 |
| a | 15.522 ± 0.014 Å |
| b | 11.509 ± 0.01 Å |
| c | 15.025 ± 0.013 Å |
| α | 90° |
| β | 113.5 ± 0.014° |
| γ | 90° |
| Cell volume | 2461 ± 4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1134 |
| Residual factor for significantly intense reflections | 0.0686 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.1644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513745.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513745.cif |
| 105759 | 2014-03-12 | cif/ Adding structures of 1513745, 1513746, 1513747 via cif-deposit CGI script. |
1513745.cif |
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Users of the data should acknowledge the original authors of the
structural data.