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Information card for entry 4034021
Preview
| Coordinates | 4034021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H14 N2 O S |
|---|---|
| Calculated formula | C16 H14 N2 O S |
| SMILES | S(c1ccccc1)C1C(OC(C=1C)(C)C)=C(C#N)C#N |
| Title of publication | 4,5,5-Trimethyl-2,5-dihydrofuran-Based Electron-Withdrawing Groups for NIR-Emitting Push-Pull Dipolar Fluorophores. |
| Authors of publication | Rémond, Maxime; Zheng, Zheng; Jeanneau, Erwann; Andraud, Chantal; Bretonnière, Yann; Redon, Sébastien |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 16 |
| Pages of publication | 9965 - 9974 |
| a | 7.118 ± 0.0008 Å |
| b | 17.3683 ± 0.0017 Å |
| c | 11.5631 ± 0.0011 Å |
| α | 90° |
| β | 94.347 ± 0.01° |
| γ | 90° |
| Cell volume | 1425.4 ± 0.3 Å3 |
| Cell temperature | 149.99 ± 0.1 K |
| Ambient diffraction temperature | 149.99 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0578 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for all reflections | 0.0791 |
| Weighted residual factors for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0181 |
| 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. |
4034021.cif |
| 222580 | 2019-11-04 | cif/ Adding structures of 4034021 via cif-deposit CGI script. |
4034021.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.