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Information card for entry 1559093
Preview
| Coordinates | 1559093.cif |
|---|---|
| Structure factors | 1559093.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3<i>Z</i>,5<i>E</i>)-2-Amino-4,6-bis(pyridin-3-yl)hepta-1,3,5-triene-1,1,3-tricarbonitrile |
|---|---|
| Formula | C20 H14 N6 |
| Calculated formula | C20 H14 N6 |
| SMILES | N#CC(=C(N)/C(=C(c1cccnc1)/C=C(C)/c1cccnc1)C#N)C#N |
| Title of publication | (3<i>Z</i>,5<i>E</i>)-2-Amino-4,6-bis(pyridin-3-yl)hepta-1,3,5-triene-1,1,3-tricarbonitrile |
| Authors of publication | Cai, Changting; Lin, Bicheng; Wu, Wenxuan; Zhu, Qingwei |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 9 |
| Pages of publication | x201246 |
| a | 8.4636 ± 0.0013 Å |
| b | 9.8402 ± 0.0015 Å |
| c | 22.701 ± 0.003 Å |
| α | 90° |
| β | 105.917 ± 0.005° |
| γ | 90° |
| Cell volume | 1818.1 ± 0.5 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559093.cif 1559093.hkl |
| 256455 | 2020-09-16 | cif/ hkl/ Adding structures of 1559093 via cif-deposit CGI script. |
1559093.cif 1559093.hkl |
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Users of the data should acknowledge the original authors of the
structural data.