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Information card for entry 1544192
Preview
| Coordinates | 1544192.cif |
|---|---|
| Structure factors | 1544192.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-<i>N</i>,<i>N</i>'-(1,2-Dicyanoethene-1,2-diyl)dipicolinamide |
|---|---|
| Formula | C16 H10 N6 O2 |
| Calculated formula | C16 H10 N6 O2 |
| SMILES | O=C(N/C(C#N)=C(/NC(=O)c1ncccc1)C#N)c1ncccc1 |
| Title of publication | (<i>E</i>)-<i>N</i>,<i>N</i>'-(1,2-Dicyanoethene-1,2-diyl)dipicolinamide |
| 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 | x161464 |
| a | 5.1939 ± 0.0011 Å |
| b | 8.0697 ± 0.0017 Å |
| c | 9.1482 ± 0.0015 Å |
| α | 106.819 ± 0.019° |
| β | 96.077 ± 0.018° |
| γ | 92.804 ± 0.018° |
| Cell volume | 363.69 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0728 |
| Weighted residual factors for significantly intense reflections | 0.1522 |
| Weighted residual factors for all reflections included in the refinement | 0.1551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.404 |
| Diffraction radiation wavelength | 0.71073 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. |
1544192.cif 1544192.hkl |
| 186756 | 2016-09-24 | cif/ hkl/ Adding structures of 1544192 via cif-deposit CGI script. |
1544192.cif 1544192.hkl |
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Users of the data should acknowledge the original authors of the
structural data.