Information card for entry 2228999
| Chemical name |
2-{[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl}- 1<i>H</i>-benzimidazole monohydrate |
| Formula |
C16 H16 F3 N3 O2 S |
| Calculated formula |
C16 H16 F3 N3 O2 S |
| Title of publication |
2-{[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl}-1<i>H</i>-benzimidazole monohydrate |
| Authors of publication |
Ren, Guo-Bin; Hong, Ming-Huang; Zhong, Jia-Liang; Yi, Dong-Xu; Xu, Le-Hui |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2011 |
| Journal volume |
67 |
| Journal issue |
2 |
| Pages of publication |
o270 |
| a |
7.3526 ± 0.0001 Å |
| b |
7.4702 ± 0.0001 Å |
| c |
30.65 ± 0.0003 Å |
| α |
88.27° |
| β |
87.79° |
| γ |
89.13° |
| Cell volume |
1681.28 ± 0.04 Å3 |
| Cell temperature |
296 ± 2 K |
| Ambient diffraction temperature |
296 ± 2 K |
| Number of distinct elements |
6 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0414 |
| Residual factor for significantly intense reflections |
0.0406 |
| Weighted residual factors for significantly intense reflections |
0.1159 |
| Weighted residual factors for all reflections included in the refinement |
0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.059 |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
Yes |
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https://www.crystallography.net/2228999.html
