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Information card for entry 7112614
Preview
Coordinates | 7112614.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H9 F6 N5 O6 S4 |
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Calculated formula | C14 H9 F6 N5 O6 S4 |
SMILES | s1nc(Nc2ns[n+]3c2cccc3)c2cccc[n+]12.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Non-innocent pyridyl nitrogens: unprecedented interconversion of N-bridgehead-thiadiazolium salts and thiatriazine in the generation of thiatriazinyl |
Authors of publication | Alicea A. Leitch; Ilia Korobkov; Abdeljalil Assoud; Jaclyn L. Brusso |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 4934 |
a | 8.477 ± 0.0003 Å |
b | 10.138 ± 0.0003 Å |
c | 12.649 ± 0.0004 Å |
α | 88.7192 ± 0.0017° |
β | 78.5886 ± 0.0016° |
γ | 83.6975 ± 0.0017° |
Cell volume | 1059.12 ± 0.06 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0661 |
Residual factor for significantly intense reflections | 0.0548 |
Weighted residual factors for significantly intense reflections | 0.1116 |
Weighted residual factors for all reflections included in the refinement | 0.1195 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.224 |
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/7112614.html
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Users of the data should acknowledge the original authors of the
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