Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7122776
Preview
| Coordinates | 7122776.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H28 N4 O4 |
|---|---|
| Calculated formula | C29 H28 N4 O4 |
| Title of publication | Aggregation-induced emission (AIE)-active molecules bearing singlet oxygen generation activities: the tunable singlet-triplet energy gap matters |
| Authors of publication | Zhang, Chengkai; Zhao, Yanqian; Li, Dandan; Liu, Jiejie; Han, Heguo; He, Daoyu; Tian, Xiaohe; Li, Shengli; Wu, Jieying; Tian, Yupeng |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 9.9838 ± 0.0009 Å |
| b | 11.1579 ± 0.001 Å |
| c | 13.2772 ± 0.0012 Å |
| α | 96.26 ± 0.001° |
| β | 105.254 ± 0.001° |
| γ | 115.513 ± 0.001° |
| Cell volume | 1245.1 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7122776.cif |
| 212899 | 2019-01-11 | cif/ Adding structures of 7122775, 7122776, 7122777, 7122778, 7122779 via cif-deposit CGI script. |
7122776.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.