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Information card for entry 4034016
Preview
| Coordinates | 4034016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 N5 O3 S |
|---|---|
| Calculated formula | C22 H23 N5 O3 S |
| SMILES | S1c2c(N3C1=C(C(=O)C(=C3N)C#N)C1(C(C1(C#N)C#N)(C)C)C)cccc2.OC.OC |
| 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 | 55.259 ± 0.002 Å |
| b | 21.9278 ± 0.0009 Å |
| c | 7.1347 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8645.2 ± 0.6 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for all reflections | 0.1287 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0196 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
4034016.cif |
| 222575 | 2019-11-04 | cif/ Adding structures of 4034016 via cif-deposit CGI script. |
4034016.cif |
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Users of the data should acknowledge the original authors of the
structural data.