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Information card for entry 4325254
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Coordinates | 4325254.cif |
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Original paper (by DOI) | HTML |
Common name | 4-CF3/CF3 TTA dimer |
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Chemical name | 3-(4-trifluoromethylphenyl)-5-(4-trifluoromethyl)-1-thia-2,4,6-triazinyl |
Formula | C20 H8 F12 N6 S2 |
Calculated formula | C20 H8 F12 N6 S2 |
Title of publication | Unsymmetrical 1λ3-1,2,4,6-Thiatriazinyls with Aryl and Trifluoromethyl Substituents: Synthesis, Crystal Structures, EPR Spectroscopy, and Voltammetry |
Authors of publication | René T. Boeré; Tracey L. Roemmele; Xin Yu |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 5123 - 5136 |
a | 10.7943 ± 0.0006 Å |
b | 13.3162 ± 0.0008 Å |
c | 16.791 ± 0.001 Å |
α | 94.042 ± 0.001° |
β | 107.476 ± 0.001° |
γ | 96.119 ± 0.001° |
Cell volume | 2275.6 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Ambient diffracton pressure | 101 kPa |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0689 |
Residual factor for significantly intense reflections | 0.044 |
Weighted residual factors for significantly intense reflections | 0.1141 |
Weighted residual factors for all reflections included in the refinement | 0.126 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4325254.html
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