Information card for entry 4003697
| Formula |
C40 H28 N4 O4 |
| Calculated formula |
C40 H28 N4 O4 |
| SMILES |
O=C1N(C(=O)c2c3c1cnc1c4c5c(ncc6C(=O)N(C(=O)c(cc4)c56)CCCc4ccccc4)c(c31)cc2)CCCc1ccccc1 |
| Title of publication |
Cooperative Aggregations of Nitrogen-Containing Perylene Diimides Driven by Rigid and Flexible Functional Groups |
| Authors of publication |
Kumagai, Shohei; Ishii, Hiroyuki; Watanabe, Go; Annaka, Tatsuro; Fukuzaki, Eiji; Tani, Yukio; Sugiura, Hiroki; Watanabe, Tetsuya; Kurosawa, Tadanori; Takeya, Jun; Okamoto, Toshihiro |
| Journal of publication |
Chemistry of Materials |
| Year of publication |
2020 |
| a |
4.7896 ± 0.0002 Å |
| b |
50.055 ± 0.003 Å |
| c |
6.505 ± 0.0004 Å |
| α |
90° |
| β |
105.331 ± 0.007° |
| γ |
90° |
| Cell volume |
1504.03 ± 0.15 Å3 |
| Cell temperature |
299 ± 2 K |
| Ambient diffraction temperature |
299 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
4 |
| Hermann-Mauguin space group symbol |
P 1 21 1 |
| Hall space group symbol |
P 2yb |
| Residual factor for all reflections |
0.0983 |
| Residual factor for significantly intense reflections |
0.0699 |
| Weighted residual factors for significantly intense reflections |
0.1682 |
| Weighted residual factors for all reflections included in the refinement |
0.2017 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.928 |
| Diffraction radiation wavelength |
1.54187 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4003697.html
