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Information card for entry 4003697
Preview
| Coordinates | 4003697.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H28 N4 O4 |
|---|---|
| Calculated formula | C40 H28 N4 O4 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258560 (current) | 2020-10-23 | cif/ Adding structures of 4003697 via cif-deposit CGI script. |
4003697.cif |
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Users of the data should acknowledge the original authors of the
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