Table 2. Crystal Energies (Relative to the Global Energy Minimum) for a Select Number of Z′ = 1 Structures Together with the New Polymorphs Identified as Part of This Study; Only the Lower Energy Solution for η-CPA Is Showna.
| closest conformer | |||||
|---|---|---|---|---|---|
| polymorph | Z′ | VASP DFT relative energy, kJ/mol | CPA packing | molecular conformation based on ref (24). | conformer rank (RMSD from in-crystal, Å) |
| α BEDMIG10 | 1 | 0 | Z | Anti-L | 9 (0.345) |
| β BEDMIG01 | 1 | 5.8 | π | Syn-L | 10 (0.262) |
| γ BEDMIG02 | 1 | 5.0 | Z | Syn-L | 10 (0.181) |
| δ BEDMIG03 | 1 | 5.6 | Z | Anti-T | 7 (0.496) |
| ε BEDMIG04 | 1 | 9.3 | Z | Syn-L | 10 (0.670) |
| ε′ BEDMIG05 | 1 | 2.1 | Z | Anti-L | 9 (0.350) |
| η this study | 2 | 4.8 | Z | Syn-L | 8 (0.549) |
| Syn-T | 10 (0.210) | ||||
| ζ this study | 1 | 14.5 | H | Anti-T | 7 (0.556) |
a
The conformational and packing descriptors have been assigned to each phase, along with the ranking of the geometrically closest gas-phase conformer match to the in-crystal conformation, where 1 is the lowest energy in the gas phase.