Figure 6
Energy frameworks for compound 7 at 100 (upper row) and 295 K (middle row), showing the electrostatic energy (in red), the dispersion energy (in green) and the total energy terms (in blue). The energy frameworks were adjusted to the same scale factor of 100 with a cut-off value of 10 kJ mol−1 within 2 × 2 × 2 unit cells, along the b axis. Energy frameworks for the three centrosymmetric dimers along the c axis (bottom row; 100 K data). |