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Information card for entry 4026220
Preview
Coordinates | 4026220.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H13 F3 N3 |
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Calculated formula | C20 H13 F3 N3 |
SMILES | FC(F)(F)c1ccc2N=C(N=[N](c2c1)c1ccccc1)c1ccccc1 |
Title of publication | Characterization and Magnetic Properties of a "Super Stable" Radical 1,3-Diphenyl-7-trifluoromethyl-1,4-dihydro-1,2,4-benzotriazin-4-yl |
Authors of publication | Christos P. Constantinides; Panayiotis A. Koutentis; Harry Krassos; Jeremy M. Rawson; Anastasios J. Tasiopoulos |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 2798 - 2806 |
a | 7.6398 ± 0.0002 Å |
b | 10.5667 ± 0.0003 Å |
c | 19.3868 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1565.05 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.032 |
Residual factor for significantly intense reflections | 0.0285 |
Weighted residual factors for significantly intense reflections | 0.0716 |
Weighted residual factors for all reflections included in the refinement | 0.0724 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
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/4026220.html
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