Table 4. DCQ: final results of the global optimization by FIDEL-GO (stage RE2).
| Rank | Space group | Z′ | W C |
|
V (Å3 mol−1) | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | P1 | 1 | 43 | 0.9868 | 391.08 | 3.797 | 6.551 | 16.125 | 95.33 | 91.14 | 101.49 |
| 2 |
|
0.5 | 55 | 0.9868 | 391.38 | 3.797 | 6.553 | 16.131 | 95.31 | 91.15 | 101.46 |
| 3 |
|
0.5 | 15 | 0.9809 | 350.56 | 3.829 | 5.921 | 16.121 | 96.32 | 91.12 | 104.94 |
| 4 | P1 | 1 | 14 | 0.9807 | 350.94 | 3.821 | 5.935 | 16.112 | 96.12 | 91.36 | 104.72 |
| 5 | P1 | 1 | 5 | 0.9803 | 388.68 | 3.715 | 6.735 | 16.195 | 98.32 | 93.49 | 103.10 |
| 10 | P21/c | 1 | 4 | 0.9788 | 341.81 | 16.432 | 10.614 | 8.086 | 90 | 75.80 | 90 |
| 25 | P212121 | 1 | 4 | 0.9770 | 345.00 | 4.078 | 10.584 | 31.971 | 90 | 90 | 90 |
| 60 | P1 | 1 | 3 | 0.9703 | 378.40 | 3.664 | 6.478 | 16.177 | 95.36 | 93.75 | 96.91 |