Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552539
Preview
| Coordinates | 1552539.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H102 N6 O6 S2 |
|---|---|
| Calculated formula | C96 H102 N6 O6 S2 |
| 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 | 14.877 ± 0.002 Å |
| b | 15.0887 ± 0.0014 Å |
| c | 17.9227 ± 0.0012 Å |
| α | 71.32 ± 0.005° |
| β | 89.99 ± 0.011° |
| γ | 89.98 ± 0.012° |
| Cell volume | 3811.3 ± 0.7 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0691 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1699 |
| Weighted residual factors for all reflections included in the refinement | 0.1747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1552539.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.