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Information card for entry 1543732
Preview
| Coordinates | 1543732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,1-Dicyano-2,2-bis(4-dimethoxyphenyl)ethylene |
|---|---|
| Formula | C18 H14 N2 O2 |
| Calculated formula | C18 H14 N2 O2 |
| SMILES | O(c1ccc(C(=C(C#N)C#N)c2ccc(OC)cc2)cc1)C |
| Title of publication | Structure-activity relationship for the solid state emission of a new family of "push-pull"π-extended chromophores. |
| Authors of publication | Nitti, Andrea; Villafiorita-Monteleone, Francesca; Pacini, Aurora; Botta, Chiara; Virgili, Tersilla; Forni, Alessandra; Cariati, Elena; Boiocchi, Massimo; Pasini, Dario |
| Journal of publication | Faraday discussions |
| Year of publication | 2017 |
| Journal volume | 196 |
| Pages of publication | 143 - 161 |
| a | 17.518 ± 0.004 Å |
| b | 8.6661 ± 0.0015 Å |
| c | 10.772 ± 0.003 Å |
| α | 90° |
| β | 110.164 ± 0.005° |
| γ | 90° |
| Cell volume | 1535.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0882 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
1543732.cif |
| 193854 | 2017-03-05 | cif/ Updating files of 1543731, 1543732 Original log message: Adding full bibliography for 1543731--1543732.cif. |
1543732.cif |
| 184638 | 2016-07-23 | cif/ Adding structures of 1543731, 1543732 via cif-deposit CGI script. |
1543732.cif |
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Users of the data should acknowledge the original authors of the
structural data.