Table 1. Summary of Crystallographic Data for Cl-1⊃MeCN, Cl-1⊃ben, Cl-1, and F-1.
| crystal dataa | Cl-1⊃MeCN | Cl-1⊃ben | Cl-1 | F-1 |
|---|---|---|---|---|
| chemical formula | 3(C34H22B2 Cl4N2O4)·2(C2H3N) | 2(C17H11BCl2NO2)·0.5(C6H6) | C34H22B2Cl4N2O4 | C34H22B2F4 N2O4 |
| MW (g mol–1) | 2139.97 | 725.01 | 685.95 | 620.15 |
| space group | R-3 | C2/c | P21/c | P21/n |
| a (Å) | 19.5553(12) | 24.8867(10) | 9.4842(5) | 9.3110(9) |
| b (Å) | 19.5553(12) | 10.3952(5) | 12.8576(7) | 13.0637(18) |
| c (Å) | 22.4722(16) | 26.6246(9) | 13.1489(5) | 13.1643(17) |
| α (deg) | 90 | 90 | 90 | 90 |
| β (deg) | 90 | 98.089(4) | 95.932(4) | 109.440(12) |
| γ (deg) | 120 | 90 | 90 | 90 |
| V (Å3) | 7442.3(11) | 6819.3(5) | 1594.84(14) | 1510.0(3) |
| Z | 3 | 8 | 2 | 2 |
| μ (mm–1) | 0.403 | 0.391 | 0.414 | 0.105 |
| ρcalcd (g cm–3) | 1.432 | 1.412 | 1.428 | 1.364 |
| R1b,c | 0.0894 | 0.0479 | 0.0478 | 0.0648 |
| wR2d,e | 0.2253 | 0.1075 | 0.1191 | 0.1683 |
| CCDC | 2327025 | 2327023 | 2327022 | 2327024 |
a
λMoKα = 0.71073 Å.
b
F0 > 2σ(F0).
c
R1 = ∑|F0| – |Fc|/∑|F0|.
d
All data.
e
wR2= [∑w(F02 – Fc2)2/∑w(F02)2]1/2.