Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105895
Preview
| Coordinates | 8105895.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14 S2 |
|---|---|
| Calculated formula | C18 H14 S2 |
| SMILES | S(C)c1ccc2ccc3c(SC)ccc4ccc1c2c34 |
| Title of publication | Crystal structure and optical properties of 1,6-bis(methylthio)pyrene, C18H14S2 |
| Authors of publication | Wang, Guang-Qing; Fang, Hong-Bo; Xu, Li-Hua; Ni, Zhong-Hai |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 5 |
| Pages of publication | 929 - 931 |
| a | 10.196 ± 0.003 Å |
| b | 14.756 ± 0.004 Å |
| c | 9.508 ± 0.003 Å |
| α | 90° |
| β | 103.965 ± 0.014° |
| γ | 90° |
| Cell volume | 1388.2 ± 0.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278588 (current) | 2022-10-14 | cif/ Adding structures of 8105895 via cif-deposit CGI script. |
8105895.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.