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Information card for entry 1552538
Preview
| Coordinates | 1552538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H37 N3 O4 |
|---|---|
| Calculated formula | C42 H37 N3 O4 |
| SMILES | O(c1c2c3c(cc1)[nH]c1c3c3c(c4c1cccc4)[nH]c1c3c3c(c4c1cccc4)[nH]c1c3c2c(OC)cc1)C.O1CCCC1.O1CCCC1 |
| 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 | 10.5709 ± 0.0004 Å |
| b | 24.7927 ± 0.0005 Å |
| c | 11.9563 ± 0.0003 Å |
| α | 90° |
| β | 93.905 ± 0.003° |
| γ | 90° |
| Cell volume | 3126.25 ± 0.16 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1073 |
| Residual factor for significantly intense reflections | 0.0887 |
| Weighted residual factors for significantly intense reflections | 0.3067 |
| Weighted residual factors for all reflections included in the refinement | 0.3301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.54184 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. |
1552538.cif |
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Users of the data should acknowledge the original authors of the
structural data.