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Figure 4
Optimized gas-phase geometry of a C2H6–(C6H6)6 cluster extracted from the co-crystal structure, along with selected distances (Å). Corresponding distances from the determined crystal structure are given in parentheses. The overall association energy of the cluster is estimated to be 108 kJ mol−1 near 0 K, and it is one likely seed structure in the growth of the final co-crystal.

IUCrJ
Volume 3| Part 3| May 2016| Pages 192-199
ISSN: 2052-2525
doi:10.1107/S2052252516002815