Table 2. Intermolecular interaction energies of synthons.

			Gas phase		Toluene
Cocrystals	Synthons		ΔE t † (kcal mol−1)	ΔE d ‡ (kcal mol−1)	ΔE t (kcal mol−1)	ΔE d (kcal mol−1)	Lattice energy (kcal mol−1)
MC_PP	I	O(1)—H(1D)⋯N(1)	−22.53	−11.27	−21.26	−10.63	39.65
	II	N(1)—H(1)⋯π	−12.96	−6.48	−10.15	−5.08
OC_PP	I	O(1)—H(1 A)⋯N(1)	−22.64	−11.32	−21.34	−10.67	40.91
	II	N(1)—H(1)⋯π	−12.59	−6.30	−9.75	−4.87
PC_PP	I	O(1)—H(1D)⋯N(1)	–	−13.51	–	−12.17	83.41
	II	N(1)—H(1)⋯π	–	−7.38	–	−5.95
	III	N(1)—H(1)⋯N(2)	–	−8.65	–	−7.14

^†Intermolecular interaction energy of the synthon.

^‡Average intermolecular interaction energy of the synthons: ΔE _d = ΔE _t/(total number of interactions).