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Information card for entry 2242791
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| Coordinates | 2242791.cif |
|---|---|
| Structure factors | 2242791.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,6-Bis(pyridin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine |
|---|---|
| Formula | C12 H10 N6 |
| Calculated formula | C12 H10 N6 |
| SMILES | N1NC(=NNC=1c1ncccc1)c1ncccc1 |
| Title of publication | Crystal structure of 3,6-bis(pyridin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine |
| Authors of publication | Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J.; Wojtulewski, Sławomir; Palusiak, Marcin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 86 - 88 |
| a | 5.4603 ± 0.0001 Å |
| b | 12.7845 ± 0.0003 Å |
| c | 15.6474 ± 0.0004 Å |
| α | 90° |
| β | 97.281 ± 0.002° |
| γ | 90° |
| Cell volume | 1083.49 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212652 (current) | 2018-12-19 | cif/ hkl/ Adding structures of 2242791 via cif-deposit CGI script. |
2242791.cif 2242791.hkl |
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Users of the data should acknowledge the original authors of the
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