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Information card for entry 4129469
Preview
| Coordinates | 4129469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 N3 O S |
|---|---|
| Calculated formula | C21 H17 N3 O S |
| SMILES | c12ccccc1C(=O)C(=C\c1ccc(N(CC)CC)s1)/C2=C(C#N)C#N |
| Title of publication | Influence of Solid-State Packing of Dipolar Merocyanine Dyes on Transistor and Solar Cell Performances. |
| Authors of publication | Arjona-Esteban, Alhama; Krumrain, Julian; Liess, Andreas; Stolte, Matthias; Huang, Lizhen; Schmidt, David; Stepanenko, Vladimir; Gsänger, Marcel; Hertel, Dirk; Meerholz, Klaus; Würthner, Frank |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 42 |
| Pages of publication | 13524 - 13534 |
| a | 4.9606 ± 0.0002 Å |
| b | 13.7482 ± 0.0005 Å |
| c | 26.0232 ± 0.001 Å |
| α | 90° |
| β | 93.286 ± 0.0016° |
| γ | 90° |
| Cell volume | 1771.85 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0784 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129469.cif |
| 240184 | 2019-11-25 | cif/ Adding structures of 4129469 via cif-deposit CGI script. |
4129469.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.