Thus, solid-state NMR spectroscopy would be used primarily, possibly supplemented by quantum chemistry calculations (e.g. density functional theory),[1] powder diffraction[2] etc.
[3][4] Contrary to X-ray, single crystals are not necessary with solid-state NMR and structural information can be obtained from high-resolution spectra of disordered solids.
I.e. 1H is excluded due to its large magnetogyric ratio and high spin concentration leading to a network of strong homonuclear dipolar couplings.
[10] Both intra- and intermolecular structural elements can be investigated e.g. via deuterium REDOR (an established solid state NMR pulse sequence to measure dipolar couplings between deuterons and other spins).
[4] Furthermore, the strength of the dipolar interaction modulates parameters like the longitudinal relaxation time or the spin diffusion rate which therefore can be examined to obtain structural information.
For some cases there are rules for the chemical shift interaction tensor orientation as for the 13C spin in ketones due to symmetry arguments (sp2 hybridisation).
Also a given molecular structure may not always be suitable for a pure NMR-based NMR crystallographic approach, but it can still play an important role in a multimodality (NMR+diffraction) study.