Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4128442
Preview
| Coordinates | 4128442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ph2-s-PCPL+ |
|---|---|
| Formula | C47 H25.7 Cl4 F3 O5 S |
| Calculated formula | C47 H25.674 Cl4 F3 O5 S |
| Title of publication | A Concise Synthetic Strategy for Accessing Ambient Stable Bisphenalenyls toward Achieving Electroactive Open-Shell π-Conjugated Materials. |
| Authors of publication | Wehrmann, Caleb M.; Charlton, Ryan T.; Chen, Mark S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 7 |
| Pages of publication | 3240 - 3248 |
| a | 10.1047 ± 0.0006 Å |
| b | 14.132 ± 0.0007 Å |
| c | 14.8352 ± 0.0008 Å |
| α | 111.146 ± 0.005° |
| β | 93.115 ± 0.005° |
| γ | 104.921 ± 0.005° |
| Cell volume | 1883.5 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1645 |
| Residual factor for significantly intense reflections | 0.0969 |
| Weighted residual factors for significantly intense reflections | 0.2612 |
| Weighted residual factors for all reflections included in the refinement | 0.3193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221546 (current) | 2019-11-03 | cif/ Adding structures of 4128442 via cif-deposit CGI script. |
4128442.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.