Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4135341
Preview
| Coordinates | 4135341.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C106 H70 Cl18 |
|---|---|
| Calculated formula | C106 H70 Cl18 |
| Title of publication | Shape-Selective Synthesis of Pentacene Macrocycles and the Effect of Geometry on Singlet Fission. |
| Authors of publication | Bergman, Harrison M.; Kiel, Gavin R.; Witzke, Ryan J.; Nenon, David P.; Schwartzberg, Adam M.; Liu, Yi; Tilley, T. Don |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 47 |
| Pages of publication | 19850 - 19855 |
| a | 11.8612 ± 0.0005 Å |
| b | 14.1474 ± 0.0007 Å |
| c | 14.9784 ± 0.0008 Å |
| α | 100.353 ± 0.002° |
| β | 102.176 ± 0.002° |
| γ | 107.043 ± 0.002° |
| Cell volume | 2269.2 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1224 |
| Residual factor for significantly intense reflections | 0.0892 |
| Weighted residual factors for significantly intense reflections | 0.2729 |
| Weighted residual factors for all reflections included in the refinement | 0.2902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.7288 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4135341.cif |
| 259516 | 2020-12-04 | cif/ Updating files of 4135339, 4135340, 4135341 Original log message: Adding full bibliography for 4135339--4135341.cif. |
4135341.cif |
| 259080 | 2020-11-11 | cif/ Adding structures of 4135341 via cif-deposit CGI script. |
4135341.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.