Table 5.
Computed picrate-picrate extent of contact quantities together with experimental DSC-determined kinetic parameters (see dedicated section below)
| Sample | C … C contacts (%) | O … O contacts (%) | Contact Extent (%) | Hirshfeld Surface (Å2) | Contact Extent (Å2) | Ea (kJ/mol) | A (min−1) | R2c |
|---|---|---|---|---|---|---|---|---|
| 1 | 2.8 | 7.9 | 10.7 | 209.7 | 22.4 | 517 | 1.8 · 1052 | 0.9936d |
| 2a | 4.3 | 9.1 | 13.9b | 206.77 | 28.7b | 336 | 4.80 · 1032 | 0.9957 |
| 4.3 | 10.1 | 206.34 | ||||||
| 3 | 8.3 | 7.8 | 16.1 | 207.84 | 33.5 | 164 | 1.60 · 1013 | 0.988 |
| 4a | 4.1 | 12.1 | 16.0b | 208.54 | 33.3b | 153 | 1.40 · 1012 | 0.9932 |
| 4.1 | 11.7 | 208.15 |
a
Two non-equivalent picrate anions present in the crystal.
b
Average mediated on the two different anions.
c
Correlation coefficients of the linear fitting of the plots vs. for the obtainment of Ea and A according to the Kissinger model.
d
In this case the plot was obtained by using the data acquired at three lower heating rate (5, 10 and 20°C/min) because the thermal process at high heating rate (50°C/min) was so intense that no shift in the temperature of the peak was detected with respect to the curve registered at 20°C/min.