Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552536
Preview
| Coordinates | 1552536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H41 Cl0 N3 |
|---|---|
| Calculated formula | C44 H41 N3 |
| SMILES | c12cccc3c1c1c(c4ccccc4c4c1c1c(c5ccccc5c5c1c1c(cccc21)n5CCCC)n4CCCC)n3CCCC |
| 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 | 8.191 ± 0.003 Å |
| b | 35.062 ± 0.011 Å |
| c | 11.513 ± 0.003 Å |
| α | 90° |
| β | 107.607 ± 0.005° |
| γ | 90° |
| Cell volume | 3151.6 ± 1.7 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/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0724 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.17 |
| Weighted residual factors for all reflections included in the refinement | 0.1769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
1552536.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.