Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8000354
Preview
| Coordinates | 8000354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H9 Br |
|---|---|
| Calculated formula | C16 H9 Br |
| SMILES | BrC1=Cc2c3c(cc4c2c1ccc4)cccc3 |
| Title of publication | Prolonged Charge Separated States in Twisted Stacks of All-Carbon Donor and Acceptor Chromophores. |
| Authors of publication | Philip, Abbey M.; Mallia, Ajith R.; Hariharan, Mahesh |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 22 |
| Pages of publication | 4751 - 4756 |
| a | 4.266 ± 0.005 Å |
| b | 13.533 ± 0.005 Å |
| c | 19.669 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1135.5 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0744 |
| Weighted residual factors for all reflections included in the refinement | 0.0851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 236650 (current) | 2019-11-24 | cif/ Adding structures of 8000354, 8000355 via cif-deposit CGI script. |
8000354.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.