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Information card for entry 1516255
Preview
| Coordinates | 1516255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | FBPMe-beta |
|---|---|
| Formula | C12 H6 F2 N6 S8 |
| Calculated formula | C12 H6 F2 N6 S8 |
| SMILES | CN1C2=NSSC2=C(C(=S)/C1=N\SS/N=C1\C(=S)C(F)=C2C(N1C)=NSS2)F |
| Title of publication | Heat, Pressure and Light-Induced Interconversion of Bisdithiazolyl Radicals and Dimers. |
| Authors of publication | Lekin, Kristina; Phan, Hoa; Winter, Stephen M.; Wong, Joanne W. L.; Leitch, Alicea A.; Laniel, Dominique; Yong, Wenjun; Secco, Richard A.; Tse, John S.; Desgreniers, Serge; Dube, Paul A.; Shatruk, Michael; Oakley, Richard T. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 22 |
| Pages of publication | 8050 |
| a | 4.6011 ± 0.0007 Å |
| b | 12.7317 ± 0.0019 Å |
| c | 15.9122 ± 0.0019 Å |
| α | 90° |
| β | 78.949 ± 0.004° |
| γ | 90° |
| Cell volume | 914.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.0758 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1516255.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1516255.cif |
| 115803 | 2014-06-05 | cif/ Updating files of 1516253, 1516254, 1516255, 1516256, 1516257, 1516258 Original log message: Adding full bibliography for 1516253--1516258.cif. |
1516255.cif |
| 114386 | 2014-05-24 | cif/ Adding structures of 1516255 via cif-deposit CGI script. |
1516255.cif |
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Users of the data should acknowledge the original authors of the
structural data.