Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4127960
Preview
| Coordinates | 4127960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H44 N2 O4 |
|---|---|
| Calculated formula | C46 H44 N2 O4 |
| SMILES | O=C([O-])C(c1ccccc1)(c1ccccc1)c1ccccc1.OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.[NH+]12CCN(CC1)CC2 |
| Title of publication | Thermally Activated Transient Dipoles and Rotational Dynamics of Hydrogen-Bonded and Charge-Transferred Diazabicyclo [2.2.2]Octane Molecular Rotors. |
| Authors of publication | Jiang, Xing; Duan, Hai-Bao; Jellen, Marcus J.; Chen, Yu; Chung, Tim S.; Liang, Yong; Garcia-Garibay, Miguel A |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 42 |
| Pages of publication | 16802 - 16809 |
| a | 8.7804 ± 0.0004 Å |
| b | 9.4799 ± 0.0004 Å |
| c | 21.6599 ± 0.001 Å |
| α | 91.253 ± 0.002° |
| β | 100.354 ± 0.002° |
| γ | 100.068 ± 0.002° |
| Cell volume | 1743.6 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221113 (current) | 2019-11-03 | cif/ Adding structures of 4127960 via cif-deposit CGI script. |
4127960.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.