. Author manuscript; available in PMC: 2023 Jun 20.

Published in final edited form as: Anal Chem. 2021 Jun 3;93(23):8210–8218. doi: 10.1021/acs.analchem.1c00784

Table 3.

Sets of Interfluorine Distances for the 5-spin Simulations and in the X-ray Crystal Structure

Type of Interfluorine Distances	Simulation	X-ray

2CF₃ – 8CF3	5.5 Å	5.5 Å
	8.0 Å	8.0 Å
	9.9 Å	9.9 Å
	10.5 Å	10.5 Å

2CF₃ – 2CF₃ (Simulation for 8CF₃ resonance)	7.4 Å / 7.2 Å	7.4 Å
2CF₃ – 2CF₃ (Simulation for 8CF₃ resonance)	10.6 Å

8CF₃ – 8CF₃ (Simulation for 2CF₃ resonance)	7.0 Å	7.0 Å