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Information card for entry 4516168
Preview
| Coordinates | 4516168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | mCF3-bicyclic |
|---|---|
| Chemical name | 7-[3-(Trifluoromethyl)phenyl]-1l4,3l4,5l4-trithia-2,4,6,8,9-pentaazabicyclo [3.3.1]nona-1(9),2,3,5,7-pentaene |
| Formula | C8 H4 F3 N5 S3 |
| Calculated formula | C8 H4 F3 N5 S3 |
| SMILES | S12=NS(=NC(=N1)c1cc(ccc1)C(F)(F)F)N=S=N2 |
| Title of publication | Experimental and Computational Evidence for "Double Pancake Bonds": The Role of Dispersion-Corrected DFT Methods in Strongly Dimerized 5-Aryl-1λ<sup>2</sup>,3λ<sup>2</sup>-dithia-2,4,6-triazines. |
| Authors of publication | Boeré, René T |
| Journal of publication | ACS omega |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 12 |
| Pages of publication | 18170 - 18180 |
| a | 22.90772 ± 0.00016 Å |
| b | 4.66989 ± 0.00003 Å |
| c | 22.2724 ± 0.0002 Å |
| α | 90° |
| β | 106.678 ± 0.0009° |
| γ | 90° |
| Cell volume | 2282.39 ± 0.03 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0286 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226159 (current) | 2019-11-10 | cif/ Adding structures of 4516167, 4516168 via cif-deposit CGI script. |
4516168.cif |
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Users of the data should acknowledge the original authors of the
structural data.