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Information card for entry 4036459
Preview
| Coordinates | 4036459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H31 Cl2 N O3 |
|---|---|
| Calculated formula | C29 H31 Cl2 N O3 |
| SMILES | O1C(=CC(C=C1C(C)(C)C)=C/C=C/C=C\1C(=C(C(=O)O1)C#N)c1ccccc1)C(C)(C)C.C(Cl)Cl |
| Title of publication | D-π-A Compounds with Tunable Intramolecular Charge Transfer Achieved by Incorporation of Butenolide Nitriles as Acceptor Moieties. |
| Authors of publication | Moreno-Yruela, Carlos; Garín, Javier; Orduna, Jesús; Franco, Santiago; Quintero, Estefanía; López Navarrete, Juan T; Diosdado, Beatriz E.; Villacampa, Belén; Casado, Juan; Andreu, Raquel |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 24 |
| Pages of publication | 12115 - 12128 |
| a | 10.6203 ± 0.0006 Å |
| b | 6.8903 ± 0.0005 Å |
| c | 37.158 ± 0.003 Å |
| α | 90° |
| β | 90.063 ± 0.006° |
| γ | 90° |
| Cell volume | 2719.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 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 | 0.1542 |
| Residual factor for significantly intense reflections | 0.0859 |
| Weighted residual factors for significantly intense reflections | 0.1968 |
| Weighted residual factors for all reflections included in the refinement | 0.234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| 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. |
4036459.cif |
| 234720 | 2019-11-23 | cif/ Adding structures of 4036459 via cif-deposit CGI script. |
4036459.cif |
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Users of the data should acknowledge the original authors of the
structural data.