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Information card for entry 1552535
Preview
| Coordinates | 1552535.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H33 N3 O4 |
|---|---|
| Calculated formula | C41 H33 N3 O4 |
| SMILES | c12c3ccc4c1c1c(c5ccccc5c5c1c1c(c6ccccc6c6c1c1c(ccc(c21)O3)N6)N5)N4.CC(=O)C.CC(=O)C.CC(=O)C |
| Title of publication | Facile synthesis of fluorescent hetero[8]circulene analogues with tunable solubilities and optical properties |
| Authors of publication | Matsuo, Yusuke; Chen, Fengkun; Kise, Koki; Tanaka, Takayuki; Osuka, Atsuhiro |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 10.5647 ± 0.0016 Å |
| b | 21.451 ± 0.004 Å |
| c | 13.969 ± 0.002 Å |
| α | 90° |
| β | 91.911 ± 0.005° |
| γ | 90° |
| Cell volume | 3163.9 ± 0.9 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.04 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220577 (current) | 2019-10-31 | cif/ Adding structures of 1552535, 1552536, 1552537, 1552538, 1552539, 1552540 via cif-deposit CGI script. |
1552535.cif |
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Users of the data should acknowledge the original authors of the
structural data.