Table 2. PIXEL energies (kJ mol−1) for molecule/molecule interactions.
| Index | Symmetry operations | Symmetry element | d (Å) | E Col | E pol | E energy-dispersive | E rep | E tot | Motif | Interactions |
|---|---|---|---|---|---|---|---|---|---|---|
| 1a,b | 1 − x, −
+ y,
− z; 1 − x,
+ y,
− z, |
21 | 5.367 | –28.5 | –10.1 | –58.7 | 40.0 | –57.2 | column | C16—H16⋯O21i; C10—H10A⋯O18i |
| 3a,b |
x,
− y, −
+ z; x,
− y,
+ z
|
c | 7.002 | –15.9 | –7.1 | –33.4 | 18.7 | –37.6 | layer | C3—H3⋯O21ii |
| 5 | 1 − x, 1 − y, −z |
|
7.261 | –9.8 | –6.3 | –26.0 | 17.0 | –25.2 | layer | |
| 6 | 1 − x, 1 − y, 1 − z |
|
8.141 | –6.3 | –2.5 | –21.5 | 10.3 | –19.9 | layer | |
| 7 | 2 − x, 1 − y, 1 − z |
|
9.686 | –5.8 | –1.2 | –14.5 | 8.1 | –13.4 | stack | |
| 8a,b |
x − 1,
− y, −
+ z; 1 + x,
− y,
+ z
|
c | 12.086 | –0.6 | –1.0 | –9.7 | 3.2 | –8.1 | stack | |
| 10a,b | x − 1, y, z; x + 1, y, z | 1 | 13.569 | –2.2 | –0.8 | –6.4 | 5.0 | –4.3 | stack | |
| 12 | −x, 1 − y, −z |
|
14.807 | –1.8 | –0.8 | –7.4 | 5.9 | –4.1 | stack |