Information card for entry 4034020
| Formula |
C46 H39 N3 O3 S |
| Calculated formula |
C46 H39 N3 O3 S |
| SMILES |
S(=O)(=O)(C1C(OC(C=1/C=C/c1cc2c(cc1)c1c(C2(CC)CC)cc(N(c2ccccc2)c2ccccc2)cc1)(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 |
11.812 ± 0.0013 Å |
| b |
12.9977 ± 0.0016 Å |
| c |
13.5311 ± 0.0015 Å |
| α |
65.759 ± 0.011° |
| β |
79.321 ± 0.01° |
| γ |
87.886 ± 0.01° |
| Cell volume |
1859.7 ± 0.4 Å3 |
| Cell temperature |
150.01 ± 0.1 K |
| Ambient diffraction temperature |
150.01 ± 0.1 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0903 |
| Residual factor for significantly intense reflections |
0.0544 |
| Weighted residual factors for all reflections |
0.1273 |
| Weighted residual factors for significantly intense reflections |
0.0896 |
| Weighted residual factors for all reflections included in the refinement |
0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.0046 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/4034020.html
