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Information card for entry 1515915
Preview
| Coordinates | 1515915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 7,7,8,8,9,9-Hexafluoro-3a,3b-diethyl-2,5-diphenyl-3b,7,8,9- tetrahydro-3aH-3,4-dithia-1,6-diaza-triindene |
|---|---|
| Chemical name | 7,7,8,8,9,9-Hexafluoro-3a,3b-diethyl-2,5-diphenyl-3b,7,8,9- tetrahydro-3aH-3,4-dithia-1,6-diaza-triindene |
| Formula | C27 H20 F6 N2 S2 |
| Calculated formula | C27 H20 F6 N2 S2 |
| SMILES | CC[C@@]12SC(=NC1=C1C(=C3[C@@]2(CC)SC(=N3)c2ccccc2)C(C(C1(F)F)(F)F)(F)F)c1ccccc1.CC[C@]12SC(=NC1=C1C(=C3[C@]2(CC)SC(=N3)c2ccccc2)C(C(C1(F)F)(F)F)(F)F)c1ccccc1 |
| Title of publication | Photoinduced shape changes of diarylethene single crystals: correlation between shape changes and molecular packing. |
| Authors of publication | Kuroki, Lumi; Takami, Shizuka; Yoza, Kenji; 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 | 2010 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 221 - 225 |
| a | 9.5508 ± 0.0008 Å |
| b | 19.4249 ± 0.0015 Å |
| c | 13.5268 ± 0.0011 Å |
| α | 90° |
| β | 95.743 ± 0.001° |
| γ | 90° |
| Cell volume | 2496.9 ± 0.3 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1355 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1515915.cif |
| 112449 | 2014-05-01 | cif/ Adding structures of 1515911, 1515912, 1515913, 1515914, 1515915, 1515916 via cif-deposit CGI script. |
1515915.cif |
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Users of the data should acknowledge the original authors of the
structural data.