Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7226488
Preview
| Coordinates | 7226488.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | CME |
|---|---|
| Chemical name | CPB 2 |
| Formula | C21 H17 N O2 |
| Calculated formula | C21 H17 N O2 |
| SMILES | c12n(c3c(c2cccc1)cccc3)c1cccc(c1)C(=O)OCC |
| Title of publication | Solution-state photophysics of N-carbazolyl benzoate esters: dual emission and order of states in twisted push-pull chromophores. |
| Authors of publication | Lifshits, Liubov M.; Budkina, Darya S.; Singh, Varun; Matveev, Sergey M.; Tarnovsky, Alexander N.; Klosterman, Jeremy K. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 39 |
| Pages of publication | 27671 - 27683 |
| a | 20.7631 ± 0.0005 Å |
| b | 3.953 ± 0.0001 Å |
| c | 18.9724 ± 0.0004 Å |
| α | 90° |
| β | 99.996 ± 0.001° |
| γ | 90° |
| Cell volume | 1533.55 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226488.cif |
| 188311 | 2016-11-08 | cif/ Updating files of 7226487, 7226488 Original log message: Adding full bibliography for 7226487--7226488.cif. |
7226488.cif |
| 187200 | 2016-10-08 | cif/ Updating files of 7226487, 7226488 Original log message: Adding full bibliography for 7226487--7226488.cif. |
7226488.cif |
| 186228 | 2016-09-07 | cif/ Adding structures of 7226487, 7226488 via cif-deposit CGI script. |
7226488.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.