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Information card for entry 2243684
Preview
| Coordinates | 2243684.cif |
|---|---|
| Structure factors | 2243684.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>trans</i>-1,2-Bis(pyridin-3-yl)ethylene |
|---|---|
| Chemical name | <i>trans</i>-1,2-Bis(pyridin-3-yl)ethene |
| Formula | C12 H10 N2 |
| Calculated formula | C12 H10 N2 |
| SMILES | C(=C\c1cnccc1)/c1cnccc1 |
| Title of publication | X-ray crystal structure of <i>trans</i>-bis(pyridin-3-yl)ethylene: comparing the supramolecular structural features among the symmetrical bis(<i>n</i>-pyridyl)ethylenes (<i>n</i> = 2, 3, or 4) constitutional isomers |
| Authors of publication | Quentin, Jay; Reinheimer, Eric W.; MacGillivray, Leonard R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 12 |
| Pages of publication | 1859 - 1862 |
| a | 7.4591 ± 0.0007 Å |
| b | 5.5045 ± 0.0006 Å |
| c | 11.7803 ± 0.0012 Å |
| α | 90° |
| β | 99.638 ± 0.005° |
| γ | 90° |
| Cell volume | 476.86 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.0787 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.1366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243684.cif 2243684.hkl |
| 259244 | 2020-11-25 | cif/ hkl/ Adding structures of 2243684 via cif-deposit CGI script. |
2243684.cif 2243684.hkl |
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Users of the data should acknowledge the original authors of the
structural data.