Table 2. Crystallographic data of predicted quinacridone polymorphs after Rietveld refinement and known experimental data for γ (Mizuguchi et al., 2002 ▶) and β (Paulus et al., 1989 ▶) polymorphs.
The numbers labelling the predicted structures refer to the entries of Table 1 ▶.
| γ (No. 2) | γ-exp | β1 (No. 4) | β2 (No. 5) | β3 (No. 13) | β-exp | α (No. 10) | |
|---|---|---|---|---|---|---|---|
| Space group |  |
|
|
|
|
|
 |
| a (Å) | 13.998 | 13.700 | 5.621 | 4.057 | 5.557 | 5.692 | 6.748 |
| b (Å) | 3.890 | 3.840 | 4.059 | 5.622 | 30.674 | 3.975 | 3.776 |
| c (Å) | 13.383 | 13.350 | 31.177 | 30.938 | 4.149 | 30.02 | 14.400 |
| α (°) | 90 | 90 | 90 | 90 | 90 | 90 | 85.34 |
| β (°) | 79.04 | 100.09 | 100.94 | 98.17 | 89.00 | 96.76 | 81.76 |
| γ (°) | 90 | 90 | 90 | 90 | 90 | 90 | 70.20 |
| Z | 2 | 2 | 2 | 2 | 2 | 2 | 1 |
| V (Å3) | 716 | 691 | 698 | 696 | 707 | 675 | 341 |
| d (g cm−1) | 1.450 | 1.485 | 1.485 | 1.486 | 1.467 | 1.447 | 1.519 |