Information card for entry 7063421
| Formula |
B3 F4 H K2 O4 |
| Calculated formula |
B3 F4 H K2 O4 |
| Title of publication |
A nonlinear optical crystal with deep-ultraviolet transparency and appropriate birefringence achieved using π-conjugated confined [B3O3F4(OH)]2− |
| Authors of publication |
Ouyang, Tao; Chen, Xu; Chen, Shanshan; Li, Yanqiang; Shang, Xiaoying; Bai, Zhiyong; Jiang, Ningtao; Yan, Zhishuo; Luo, Junhua; Zhao, Sangen |
| Journal of publication |
New Journal of Chemistry |
| Year of publication |
2024 |
| a |
25.9308 ± 0.0005 Å |
| b |
22.5853 ± 0.0004 Å |
| c |
7.4632 ± 0.0001 Å |
| α |
90° |
| β |
90° |
| γ |
90° |
| Cell volume |
4370.86 ± 0.13 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
5 |
| Space group number |
40 |
| Hermann-Mauguin space group symbol |
A m a 2 |
| Hall space group symbol |
A 2 -2a |
| Residual factor for all reflections |
0.0407 |
| Residual factor for significantly intense reflections |
0.0375 |
| Weighted residual factors for significantly intense reflections |
0.107 |
| Weighted residual factors for all reflections included in the refinement |
0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.06 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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