Information card for entry 7044712
| Formula |
C15 H14 F3 N5 O3 S2 |
| Calculated formula |
C15 H14 F3 N5 O3 S2 |
| SMILES |
S=c1[nH]c2c(nc1Nc1[n+](c(N)ccc1)C)cccc2.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication |
Synthesis of new hybrid 1,4-thiazinyl-1,2,3-dithiazolyl radicals via Smiles rearrangement |
| Authors of publication |
Vasko, Petra; Hurmalainen, Juha; Mansikkamäki, Akseli; Peuronen, Anssi; Mailman, Aaron; Tuononen, Heikki M. |
| Journal of publication |
Dalton Transactions |
| Year of publication |
2017 |
| a |
6.1376 ± 0.0002 Å |
| b |
11.7508 ± 0.0005 Å |
| c |
13.2119 ± 0.0006 Å |
| α |
107.777 ± 0.004° |
| β |
96.045 ± 0.003° |
| γ |
90.188 ± 0.003° |
| Cell volume |
901.69 ± 0.07 Å3 |
| Cell temperature |
120 ± 0.1 K |
| Ambient diffraction temperature |
120 ± 0.1 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 |
0.0637 |
| Residual factor for significantly intense reflections |
0.0434 |
| Weighted residual factors for significantly intense reflections |
0.0936 |
| Weighted residual factors for all reflections included in the refinement |
0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.059 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/7044712.html
