Table 2. Simulated and experimental structural and thermodynamic properties of it-/st-PMMA stereocomplex crystals of Right Down (RD), Right Down/Right Up (RD/RU), Right Down/Left Down (RD/LD) and Right Down/Left Up (RD/LU) packing motifs.
| Description | Packing motif | Density (g cm–3) | Helical pitch st-PMMA (nm) | Cohesive energy density (J cm–3) | Chain width (nm) | Sum of differences a (nm) |
| Experiment | — | 1.215 (ref. 45) | 0.92 ± 0.02 (ref. 24) | 361 b | ||
| 91-it/181-st | RD | 1.240 ± 0.001 | 0.97 ± 0.016 | 287 ± 9 | 1.68 ± 0.018 | 0.39 |
| 101-it/40mer-st | RD | 1.185 ± 0.007 | 0.96 ± 0.007 | 362 ± 18 | 1.84 ± 0.007 | 0.27 |
| 91-it/40mer-st | RD | 1.215 ± 0.007 | 0.90 ± 0.004 | 398 ± 2 | 1.85 ± 0.001 | 0.08 |
| 91-it/40mer-st | RD/RU | 1.210 ± 0.001 | 0.89 ± 0.006 | 399 ± 1 | 1.85 ± 0.001 | 0.16 |
| 91-it/40mer-st | RD/LD | 1.200 ± 0.001 | 0.90 ± 0.004 | 387 ± 1 | 1.86 ± 0.011 | 0.17 |
| 91-it/40mer-st | RD/LU | 1.210 ± 0.001 | 0.90 ± 0.008 | 398 ± 2 | 1.84 ± 0.010 | 0.17 |
aSum of differences refers to the sum of the numerical value differences between the peak positions of the simulated structures and the experimental X-ray diffraction. Thus, a smaller value indicates a better agreement with experiment.
bExperimental cohesive energy density of PMMA with unspecified tacticity.46