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Gas-phase electron-diffraction scattering data and dipolar couplings from NMR experiments in four different liquid crystal solvents have been combined to give a high-accuracy molecular structure of 1,4-difluorobenzene. The anisotropic components of the CF and FF indirect couplings have been deduced directly from the experimental data. The resultant structure has standard deviations of around 0.2 pm for interatomic distances and less than 0.20 for inter-bond angles.

physical chemistry chemical physics

Accurate structures from combined gas electron diffraction and liquid crystal NMR data; the importance of anisotropy of indirect couplings for 1,4-difluorobenzene