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Information card for entry 1543668
Preview
| Coordinates | 1543668.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H42 B2 N2 S2 |
|---|---|
| Calculated formula | C38 H42 B2 N2 S2 |
| SMILES | s1ccc2c1c1cc3c4c(ccs4)B(N(c3cc1N(B2c1ccccc1)CCCCCC)CCCCCC)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 | 21.953 ± 0.002 Å |
| b | 19.09 ± 0.002 Å |
| c | 8.7353 ± 0.0009 Å |
| α | 90° |
| β | 108.626 ± 0.005° |
| γ | 90° |
| Cell volume | 3469.1 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0812 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1559 |
| Weighted residual factors for all reflections included in the refinement | 0.1826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1543668.cif |
| 187957 | 2016-11-06 | cif/ Updating files of 1543668, 1543669 Original log message: Adding full bibliography for 1543668--1543669.cif. |
1543668.cif |
| 184485 | 2016-07-16 | cif/ Adding structures of 1543668 via cif-deposit CGI script. |
1543668.cif |
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Users of the data should acknowledge the original authors of the
structural data.