Information card for entry 2209626
Chemical name |
2,2',3,4,4',5,5'-Heptachlorobiphenyl |
Formula |
C12 H3 Cl7 |
Calculated formula |
C12 H3 Cl7 |
SMILES |
c1(c(c(c(c(c1)Cl)Cl)Cl)Cl)c1c(cc(c(c1)Cl)Cl)Cl |
Title of publication |
2,2',3,4,4',5,5'-Heptachlorobiphenyl (PCB 180) |
Authors of publication |
Vyas, Sandhya M.; Parkin, Sean; Lehmler, Hans-Joachim |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
7 |
Pages of publication |
o2905 - o2906 |
a |
8.0695 ± 0.0001 Å |
b |
13.4132 ± 0.0002 Å |
c |
13.9965 ± 0.0002 Å |
α |
111.114 ± 0.0006° |
β |
90.0322 ± 0.0006° |
γ |
93.6854 ± 0.0007° |
Cell volume |
1409.87 ± 0.03 Å3 |
Cell temperature |
90 ± 0.2 K |
Ambient diffraction temperature |
90 ± 0.2 K |
Number of distinct elements |
3 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0468 |
Residual factor for significantly intense reflections |
0.0331 |
Weighted residual factors for significantly intense reflections |
0.0806 |
Weighted residual factors for all reflections included in the refinement |
0.0874 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.048 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2209626.html