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Information card for entry 1543731
Preview
| Coordinates | 1543731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,1-Dicyano-2-(4-pyrrolidinephenyl)ethylene |
|---|---|
| Formula | C14 H13 N3 |
| Calculated formula | C14 H13 N3 |
| 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 | 10.8613 ± 0.0006 Å |
| b | 13.0319 ± 0.0007 Å |
| c | 26.5818 ± 0.0015 Å |
| α | 89.75 ± 0.0009° |
| β | 82.163 ± 0.0009° |
| γ | 72.238 ± 0.0009° |
| Cell volume | 3546.9 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1649 |
| Weighted residual factors for all reflections included in the refinement | 0.1794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1543731.cif |
| 193854 | 2017-03-05 | cif/ Updating files of 1543731, 1543732 Original log message: Adding full bibliography for 1543731--1543732.cif. |
1543731.cif |
| 184638 | 2016-07-23 | cif/ Adding structures of 1543731, 1543732 via cif-deposit CGI script. |
1543731.cif |
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Users of the data should acknowledge the original authors of the
structural data.