Information card for entry 7224955
| Formula |
C28 H20 N2 O2 |
| Calculated formula |
C28 H20 N2 O2 |
| SMILES |
O=C1ON=C(C\1=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1 |
| Title of publication |
Molecular design on isoxazolone-based derivatives with large second-order harmonic generation effect and terahertz wave generation |
| Authors of publication |
Zhang, Xinyuan; Jiang, Xingxing; Liu, Pengxiang; Li, Yin; Tu, Heng; Lin, Zheshuai; Xu, Degang; Zhang, Guochun; Wu, Yicheng; Yao, Jianquan |
| Journal of publication |
CrystEngComm |
| Year of publication |
2016 |
| Journal volume |
18 |
| Journal issue |
20 |
| Pages of publication |
3667 |
| a |
11.55 ± 0.002 Å |
| b |
11.294 ± 0.002 Å |
| c |
33.009 ± 0.006 Å |
| α |
90° |
| β |
90° |
| γ |
90° |
| Cell volume |
4305.9 ± 1.3 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
61 |
| Hermann-Mauguin space group symbol |
P b c a |
| Hall space group symbol |
-P 2ac 2ab |
| Residual factor for all reflections |
0.0905 |
| Residual factor for significantly intense reflections |
0.0451 |
| Weighted residual factors for significantly intense reflections |
0.105 |
| Weighted residual factors for all reflections included in the refinement |
0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.008 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/7224955.html
