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Information card for entry 1543669
Preview
| Coordinates | 1543669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H22 B2 N2 |
|---|---|
| Calculated formula | C30 H22 B2 N2 |
| SMILES | N1c2cc3NB(c4c(c3cc2c2c(B1c1ccccc1)cccc2)cccc4)c1ccccc1 |
| Title of publication | Angular BN-Heteroacenes with syn-Structure-Induced Promising Properties as Host Materials of Blue Organic Light-Emitting Diodes. |
| Authors of publication | Zhang, Wanzheng; Zhang, Fan; Tang, Ruizhi; Fu, Yubin; Wang, Xinyang; Zhuang, Xiaodong; He, Gufeng; Feng, Xinliang |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 15 |
| Pages of publication | 3618 - 3621 |
| a | 28.5686 ± 0.001 Å |
| b | 10.069 ± 0.0004 Å |
| c | 7.7705 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2235.24 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0589 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1486 |
| Weighted residual factors for all reflections included in the refinement | 0.1557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543669.cif |
| 187957 | 2016-11-06 | cif/ Updating files of 1543668, 1543669 Original log message: Adding full bibliography for 1543668--1543669.cif. |
1543669.cif |
| 184486 | 2016-07-16 | cif/ Adding structures of 1543669 via cif-deposit CGI script. |
1543669.cif |
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Users of the data should acknowledge the original authors of the
structural data.