Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543809
Preview
| Coordinates | 1543809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H42 O2 S8 |
|---|---|
| Calculated formula | C40 H42 O2 S8 |
| SMILES | S1C(=Cc2ccc3c4c2ccc2c(ccc(c42)c(OC/C=C/CCC)c3OC/C=C/CCC)C=C2SC(=C(S2)SC)SC)SC(=C1SC)SC |
| Title of publication | A Macrocyclization of 1,8-Bis(dithiafulvenyl)pyrenes. |
| Authors of publication | Khadem, Mohammadreza; Walsh, Joshua C.; Bodwell, Graham J.; Zhao, Yuming |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 10 |
| Pages of publication | 2403 - 2406 |
| a | 4.4192 ± 0.0003 Å |
| b | 33.029 ± 0.002 Å |
| c | 27.3541 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3992.7 ± 0.5 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.199 |
| Residual factor for significantly intense reflections | 0.0915 |
| Weighted residual factors for significantly intense reflections | 0.2437 |
| Weighted residual factors for all reflections included in the refinement | 0.3251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184892 (current) | 2016-08-05 | cif/ Adding structures of 1543809 via cif-deposit CGI script. |
1543809.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.