Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4518366
Preview
| Coordinates | 4518366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H54 S6 |
|---|---|
| Calculated formula | C54 H54 S6 |
| Title of publication | Multidimensional Structure Conformation of Persulfurated Benzene for Highly Efficient Phosphorescence. |
| Authors of publication | Wu, Hongwei; Baryshnikov, Glib V.; Kuklin, Artem; Minaev, Boris F.; Wu, Bin; Gu, Long; Zhu, Liangliang; Ågren, Hans; Zhao, Yanli |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2020 |
| a | 20.5548 ± 0.0008 Å |
| b | 20.5548 ± 0.0008 Å |
| c | 9.9189 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3629.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0805 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260234 (current) | 2020-12-31 | cif/ Adding structures of 4518366 via cif-deposit CGI script. |
4518366.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.