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Information card for entry 4034017
Preview
| Coordinates | 4034017.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H39 N3 O S |
|---|---|
| Calculated formula | C46 H39 N3 O S |
| SMILES | S(C1C(OC(C=1/C=C/c1ccc2c3c(C(c2c1)(CC)CC)cc(N(c1ccccc1)c1ccccc1)cc3)(C)C)=C(C#N)C#N)c1ccccc1 |
| 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 | 22.113 ± 0.003 Å |
| b | 9.141 ± 0.008 Å |
| c | 19.164 ± 0.002 Å |
| α | 90° |
| β | 105.731 ± 0.011° |
| γ | 90° |
| Cell volume | 3729 ± 3 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 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 | 0.1486 |
| Residual factor for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections | 0.1661 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.1661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0599 |
| 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. |
4034017.cif |
| 222576 | 2019-11-04 | cif/ Adding structures of 4034017 via cif-deposit CGI script. |
4034017.cif |
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Users of the data should acknowledge the original authors of the
structural data.