. 2019 May 9;6(Pt 4):603–609. doi: 10.1107/S2052252519004706

Table 2. Calculated electronic coupling terms V _h (hole transfer) and V _e (electron transfer) for the different hopping pathways in C₅-PyDI, C₆-PyDI, t-C₅-PyDI and t-C₆-PyDI crystals; r is the intermolecular center-to-center distance.

Molecular crystals	Dimer types	r (Å)	V _h (meV)	V _e (meV)
C₅-PyDI	P1 = P2	4.880	15.0	17.9
C₆-PyDI	P1 = P2	4.795	7.2	26.3
t-C₅-PyDI	P1	4.78	91.1	152.3
t-C₅-PyDI	P2	7.796	1.5	0.2
t-C₆-PyDI	P1	3.519	90.5	145.7
t-C₆-PyDI	P2	11.629	0.01	0.01

Table 2. Calculated electronic coupling terms V h (hole transfer) and V e (electron transfer) for the different hopping pathways in C5-PyDI, C6-PyDI, t-C5-PyDI and t-C6-PyDI crystals; r is the intermolecular center-to-center distance.