Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558854
Preview
| Coordinates | 1558854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 10-(4-([4,2':6',4''-terpyridin]-4'-yl) phenyl)-10H-phenoxazine |
|---|---|
| Formula | C33 H22 N4 O |
| Calculated formula | C33 H22 N4 O |
| SMILES | O1c2c(N(c3ccc(c4cc(nc(c4)c4ccncc4)c4ccncc4)cc3)c3ccccc13)cccc2 |
| Title of publication | Hydrogen bond-modulated molecular packing and its applications in high-performance non-doped organic electroluminescence |
| Authors of publication | Shi, Yizhong; Wang, Kai; Tsuchiya, Youichi; Liu, Wei; Komino, Takeshi; Fan, Xiaochun; Sun, Dianming; Dai, Gaole; Chen, Jiaxiong; Zhang, Ming; Zheng, Caijun; Xiong, Shiyun; Ou, Xuemei; Yu, Jia; Jie, Jiansheng; Lee, Chun-Sing; Adachi, Chihaya; Zhang, Xiaohong |
| Journal of publication | Materials Horizons |
| Year of publication | 2020 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 2734 - 2740 |
| a | 9.449 ± 0.003 Å |
| b | 10.758 ± 0.003 Å |
| c | 13.327 ± 0.004 Å |
| α | 96.653 ± 0.006° |
| β | 98.071 ± 0.006° |
| γ | 112.124 ± 0.006° |
| Cell volume | 1221.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.167 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.1312 |
| Weighted residual factors for all reflections included in the refinement | 0.1638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558854.cif |
| 258150 | 2020-10-06 | cif/ Updating files of 1558853, 1558854, 1558855 Original log message: Adding full bibliography for 1558853--1558855.cif. |
1558854.cif |
| 255311 | 2020-08-14 | cif/ Adding structures of 1558853, 1558854, 1558855 via cif-deposit CGI script. |
1558854.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.