Information card for entry 7206748
| Formula |
C20 H17 N3 O3 |
| Calculated formula |
C20 H17 N3 O3 |
| SMILES |
O=N(=O)[O-].n1(Cc2ccccc2)c([nH+]c2ccccc12)c1ccccc1 |
| Title of publication |
Nonlinear optical and ferroelectric materials based on 1-benzyl-2-phenyl-1H-benzimidazole salts |
| Authors of publication |
Wang, Yong-Tao; Tang, Gui-Mei; He, Chao; Yan, Shi-Chen; Hao, Qi-Chao; Chen, Long; Long, Xi-Fa; Li, Tian-Duo; Ng, Seik Weng |
| Journal of publication |
CrystEngComm |
| Year of publication |
2011 |
| Journal volume |
13 |
| Journal issue |
21 |
| Pages of publication |
6365 |
| a |
5.707 ± 0.003 Å |
| b |
8.886 ± 0.005 Å |
| c |
9.503 ± 0.005 Å |
| α |
71.733 ± 0.005° |
| β |
79.378 ± 0.009° |
| γ |
84.199 ± 0.009° |
| Cell volume |
449.3 ± 0.4 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
1 |
| Hermann-Mauguin space group symbol |
P 1 |
| Hall space group symbol |
P 1 |
| Residual factor for all reflections |
0.1234 |
| Residual factor for significantly intense reflections |
0.0849 |
| Weighted residual factors for significantly intense reflections |
0.2049 |
| Weighted residual factors for all reflections included in the refinement |
0.2317 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.093 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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