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Information card for entry 4031936
Preview
| Coordinates | 4031936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 N4 O |
|---|---|
| Calculated formula | C19 H16 N4 O |
| SMILES | O.N1/C(=N\c2ncccc2)c2c(c3c(C=1N)cccc3)cccc2 |
| Title of publication | 1,3,5-Triazapentadienes by Nucleophilic Addition to 1,3- and 1,4-Dinitriles-Sterically Constrained Examples by Incorporation into Cyclic Peripheries: Synthesis, Aggregation, and Photophysical Properties. |
| Authors of publication | Wrobel, Agnes Johanna; Lucchesi, Ralph; Wibbeling, Birgit; Daniliuc, Constantin-Gabriel; Fröhlich, Roland; Würthwein, Ernst-Ulrich |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 7 |
| Pages of publication | 2849 - 2863 |
| a | 21.975 ± 0.0005 Å |
| b | 7.9493 ± 0.0002 Å |
| c | 19.2418 ± 0.0006 Å |
| α | 90° |
| β | 104.993 ± 0.001° |
| γ | 90° |
| Cell volume | 3246.84 ± 0.15 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.094 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1328 |
| Weighted residual factors for all reflections included in the refinement | 0.1529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031936.cif |
| 181339 | 2016-04-04 | cif/ Adding structures of 4031936 via cif-deposit CGI script. |
4031936.cif |
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Users of the data should acknowledge the original authors of the
structural data.