Information card for entry 7229515
| Formula |
C30 H18 N2 S3 |
| Calculated formula |
C30 H18 N2 S3 |
| SMILES |
S=C1N(c2ccc(N3c4c(Sc5c3cccc5)cccc4)cc2)C(=S)c2c3c1cccc3ccc2 |
| Title of publication |
Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads. |
| Authors of publication |
Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R. |
| Journal of publication |
Physical chemistry chemical physics : PCCP |
| Year of publication |
2018 |
| Journal volume |
20 |
| Journal issue |
2 |
| Pages of publication |
752 - 764 |
| a |
12.36487 ± 0.00018 Å |
| b |
9.88933 ± 0.00014 Å |
| c |
9.81295 ± 0.00015 Å |
| α |
90° |
| β |
104.362 ± 0.0015° |
| γ |
90° |
| Cell volume |
1162.43 ± 0.03 Å3 |
| Cell temperature |
120 ± 2 K |
| Ambient diffraction temperature |
120 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
7 |
| Hermann-Mauguin space group symbol |
P 1 c 1 |
| Hall space group symbol |
P -2yc |
| Residual factor for all reflections |
0.0363 |
| Residual factor for significantly intense reflections |
0.0356 |
| Weighted residual factors for significantly intense reflections |
0.0952 |
| Weighted residual factors for all reflections included in the refinement |
0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.992 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7229515.html
