Table 2.
X-ray crystallographic data for PCB TCE sulfate diesters 8e and 8k.
| Property | 8e | 8k |
|---|---|---|
| Formula | C14H9Cl5O4S | C14H7Cl7O4S |
| M | 450.52 | 519.42 |
| T/K | 90.0(2) | 90.0(2) |
| wavelength | 0.71073 Å | 0.71073 Å |
| Space group | Monoclinic, P21/c | Monoclinic, P21/n |
| a (Å) | 9.0188(2) | 8.8951(2) |
| b (Å) | 10.5961(2) | 17.8153(4) |
| c (Å) | 18.2405(3) | 12.3093(3) |
| α(°) | 90 | 90 |
| β (°) | 90.9292(8) | 104.5587(11) |
| γ (°) | 90 | 90 |
| V (Å3) | 1742.91(6) | 1888.01(8) |
| Z | 4 | 4 |
| Calculated density (mg·m−3) | 1.717 | 1.827 |
| Absorption coefficient (mm−1) | 0.968 | 1.181 |
| F(000) | 904 | 1032 |
| Crystal size (mm) | 0.37×0.33×0.26 | 0.25×0.24×0.20 |
| θ range (°) | 2.22 to 27.48 −11 ≤ h ≤ 11 |
2.06 to 27.48 −11 ≤ h ≤ 11 |
| Limiting Indices | −13 ≤ k ≤ 12 −23 ≤ l ≤ 23 |
−23 ≤ k ≤ 17 −15 ≤ l ≤ 15 |
| Reflections collected/unique | 23838/3984 | 22255/4327 |
| R(int) | 0.0353 | 0.0337 |
| Completeness to θ = 25.00 | 99.9% | 99.9% |
| Max. and minx. transmission | 0.787 and 0.654 | 0.798 and 0.757 |
| Data/restraints/parameters | 3984/0/217 | 4327/0/235 |
| Goodness-of-fit on F2 | 1.070 | 1.098 |
| Final R indices I>2σ(I) | R1 = 0.0306; wR2 = 0.0694 | R1 = 0.0481; wR2 = 0.1153 |
| R indices (all data) | R1 = 0.0403; wR2 = 0.0741 | R1 = 0.0853; wR2 = 0.1330 |
| Largest diff. peak and hole (eÅ−3) | 0.322 and −0.484 | 0.888 and −0.668 |