Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1515924
Preview
| Coordinates | 1515924.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,2-Bis(2-(2-anthryl)-5-ethylthien-3-yl)perfluorocyclopentene |
|---|---|
| Chemical name | 1,2-Bis(2-(2-anthryl)-5-ethylthien-3-yl)perfluorocyclopentene |
| Formula | C45 H30 F6 S2 |
| Calculated formula | C45 H30 F6 S2 |
| SMILES | CCc1sc(cc1C1=C(c2cc(sc2CC)c2ccc3c(c2)cc2c(c3)cccc2)C(C(C1(F)F)(F)F)(F)F)c1ccc2c(c1)cc1c(c2)cccc1 |
| Title of publication | Photochromism of dithienylethene single crystals having anthracene substituents. |
| Authors of publication | Ohara, Hiroki; 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 | 8 |
| Pages of publication | 1079 - 1081 |
| a | 9.8101 ± 0.001 Å |
| b | 11.5143 ± 0.0011 Å |
| c | 16.5482 ± 0.0016 Å |
| α | 72.389 ± 0.002° |
| β | 86.286 ± 0.002° |
| γ | 81.997 ± 0.002° |
| Cell volume | 1763.8 ± 0.3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0919 |
| Residual factor for significantly intense reflections | 0.0771 |
| Weighted residual factors for significantly intense reflections | 0.1889 |
| Weighted residual factors for all reflections included in the refinement | 0.2004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| 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. |
1515924.cif |
| 112454 | 2014-05-01 | cif/ Adding structures of 1515922, 1515923, 1515924 via cif-deposit CGI script. |
1515924.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.