Table 1. Parameters of the supramolecular lattice extracted from DFT calculations.
| Values in Å | |
|---|---|
| Lattice parameters (a1, b1) | 12.19, 19.48 |
| Br–Br bond length | 3.8-4.0 |
| Hydrogen bond length | ≈ 2.5 |
| Values in Å | |
|---|---|
| Lattice parameters (a1, b1) | 12.19, 19.48 |
| Br–Br bond length | 3.8-4.0 |
| Hydrogen bond length | ≈ 2.5 |