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Information card for entry 1544190
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| Coordinates | 1544190.cif |
|---|---|
| Structure factors | 1544190.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5,6-Bis(pyridin-2-yl)-2,3-dihydropyrazine |
|---|---|
| Formula | C14 H12 N4 |
| Calculated formula | C14 H12 N4 |
| SMILES | N1=C(C(=NCC1)c1ncccc1)c1ncccc1 |
| Title of publication | 5,6-Bis(pyridin-2-yl)-2,3-dihydropyrazine |
| Authors of publication | Posel, Maciej; Stoeckli-Evans, Helen |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161467 |
| a | 7.3989 ± 0.0016 Å |
| b | 9.6247 ± 0.001 Å |
| c | 17.483 ± 0.002 Å |
| α | 90° |
| β | 91.112 ± 0.013° |
| γ | 90° |
| Cell volume | 1244.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0696 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544190.cif 1544190.hkl |
| 186754 | 2016-09-24 | cif/ hkl/ Adding structures of 1544190 via cif-deposit CGI script. |
1544190.cif 1544190.hkl |
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Users of the data should acknowledge the original authors of the
structural data.