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Information card for entry 7224941
Preview
| Coordinates | 7224941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3, 6-di(pyridin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine |
|---|---|
| Formula | C12 H10 N6 |
| Calculated formula | C12 H10 N6 |
| SMILES | c1cccc(C2NN=C(c3ccccn3)NN=2)n1 |
| Title of publication | 3, 6-Di(pyridin-2-yl)-1,2,4,5-tetrazine (pytz) mediated metal-free mild oxidation of thiols to disulfides in aqueous medium |
| Authors of publication | Samanta, Suvendu; Ray, Shounak; Ghosh, Abhisek Brata; Biswas, Papu |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 8.1982 ± 0.0006 Å |
| b | 8.2816 ± 0.0006 Å |
| c | 8.8622 ± 0.0006 Å |
| α | 102.04 ± 0.002° |
| β | 111.955 ± 0.001° |
| γ | 90.162 ± 0.002° |
| Cell volume | 543.61 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182140 (current) | 2016-04-15 | cif/ Adding structures of 7224940, 7224941 via cif-deposit CGI script. |
7224941.cif |
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