Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7232112
Preview
| Coordinates | 7232112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 N2 |
|---|---|
| Calculated formula | C18 H15 N2 |
| Title of publication | Unipolar to ambipolar semiconductivity switching in charge transfer cocrystals of 2,7-di-tert-butylpyrene |
| Authors of publication | Mandal, Arkalekha; Swain, Pravasini; Nath, Bhaskar; Sau, Sudip; Mal, Prasenjit |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 6 |
| Pages of publication | 981 |
| a | 6.9929 ± 0.0002 Å |
| b | 9.6745 ± 0.0003 Å |
| c | 10.9094 ± 0.0003 Å |
| α | 97.057 ± 0.002° |
| β | 97.633 ± 0.002° |
| γ | 96.111 ± 0.002° |
| Cell volume | 720.29 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0629 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1601 |
| Weighted residual factors for all reflections included in the refinement | 0.1667 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232112.cif |
| 223594 | 2019-11-07 | cif/ Updating files of 7232112, 7232113, 7232114 Original log message: Adding full bibliography for 7232112--7232114.cif. |
7232112.cif |
| 212929 | 2019-01-11 | cif/ Adding structures of 7232112, 7232113, 7232114 via cif-deposit CGI script. |
7232112.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.