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Information card for entry 1516253
Preview
Coordinates | 1516253.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | FBPMe-radical-100K-cell-II |
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Formula | C6 H3 F N3 S4 |
Calculated formula | C6 H3 F N3 S4 |
SMILES | S1SC2=C([N]1)N(C1=NSSC1=C2F)C |
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 | 4.789 ± 0.005 Å |
b | 12.683 ± 0.014 Å |
c | 16.599 ± 0.016 Å |
α | 90° |
β | 71.26 ± 0.03° |
γ | 90° |
Cell volume | 954.8 ± 1.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.1174 |
Residual factor for significantly intense reflections | 0.0838 |
Weighted residual factors for significantly intense reflections | 0.193 |
Weighted residual factors for all reflections included in the refinement | 0.2044 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.285 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1516253.html
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Users of the data should acknowledge the original authors of the
structural data.