Table 5. Lattice parameter deviations (predicted − experimental), ΔE and RMSD for the experimental and predicted structures of molecule (XVIII).
α = β = γ = 90° in all structures.
| Rank | ΔE† (kJ mol−1) | Density (g cm−3) | a (Å) | b (Å) | c (Å) | RMSD15‡ (Å) | |
|---|---|---|---|---|---|---|---|
| Expt. (T = 174 K) | – | – | 1.566 | 9.889 (1) | 8.887 (1) | 24.969 (3) | – |
| Predicted amongst first three | |||||||
| Neumann, Leusen, Kendrick, van de Streek | 1 | −1.30§ | −1.2% | +0.4% | −1.0% | +1.9% | 0.122 |
| Present in list, outside of first three predictions | |||||||
| Orendt, Grillo, Ferraro, Facelli | 4 | +2.53 | +3.9% | +1.0% | −1.5% | −3.3% | 0.252 |
| Desiraju, Thakur, Tiwari, Pal | 13 | +5.92 | −7.7% | +4.4% | +0.6% | +0.7% | 0.362 |
| Scheraga, Arnautova | 29 | +8.21 | −5.2% | −0.1% | +6.2% | −0.6% | 0.390 |
†
ΔE is calculated with respect to the lowest energy structure predicted by the same research group.
‡
RMSD15 is calculated using a 15 molecule comparison in the Materials Module of Mercury, ignoring H atoms.
§
ΔE for the global minimum is calculated with respect to the second lowest energy structure.