Information card for entry 2237740
Chemical name |
3,4',5-Trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate |
Formula |
C14 H8 Cl6 O4 S |
Calculated formula |
C14 H8 Cl6 O4 S |
SMILES |
S(=O)(=O)(Oc1c(Cl)cc(cc1Cl)c1ccc(Cl)cc1)OCC(Cl)(Cl)Cl |
Title of publication |
3,4',5-Trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate |
Authors of publication |
Lehmler, Hans-Joachim; He, Xianran; Duffel, Michael W.; Parkin, Sean |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2013 |
Journal volume |
69 |
Journal issue |
4 |
Pages of publication |
o620 |
a |
13.993 ± 0.003 Å |
b |
9.189 ± 0.0018 Å |
c |
28.778 ± 0.006 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3700.3 ± 1.3 Å3 |
Cell temperature |
90 ± 0.2 K |
Ambient diffraction temperature |
90 ± 0.2 K |
Number of distinct elements |
5 |
Space group number |
29 |
Hermann-Mauguin space group symbol |
P c a 21 |
Hall space group symbol |
P 2c -2ac |
Residual factor for all reflections |
0.068 |
Residual factor for significantly intense reflections |
0.0643 |
Weighted residual factors for significantly intense reflections |
0.158 |
Weighted residual factors for all reflections included in the refinement |
0.1605 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.152 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2237740.html