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. 2024 Sep 14;29(18):4376. doi: 10.3390/molecules29184376

Table 2.

Pitch and roll angles and π–π distances for NDI derivatives. More details on values’ determination are reported in the Supplementary Materials.

Compound Χ (deg) Ψ (deg) Stacking Vector (Å) d (π-π) (Å) P (deg) R (deg)
CF3-NDI 74.42 49.37 4.872 3.449 20.78 42.61
C3F7-NDI 69.89 48.44 5.104 3.463 26.87 44.36
C4F9-NDI 78.39 40.88 5.506 3.438 17.86 50.45
CF3-NDI·SS 75.08 38.39 5.835 3.316 24.37 54.06
CF3-NDI 74.42 49.37 4.872 3.449 20.78 42.61