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The crystal structure determined by X-ray diffraction is a periodic structure which is repeated according to atoms in the crystal. When the X-ray passes through the atomic plane layer of the crystal, the relationship between the distance d of the atomic layer and the X-ray wavelength λ of the incident angle and the incident angle θ can satisfy the Bragg equation: 2d sin θ = nλ (n = ± 1, ± 2, ± 3, ...)

The reflected waves can be superimposed on one another to produce diffraction, forming a complex diffraction pattern. The crystals of different materials form their own unique X-ray diffraction patterns. According to the recorded diffraction pattern, after a complicated mathematical treatment, the distribution of atoms in the crystal and the spatial structure of the molecule can be inferred.

X-ray crystal structure analysis uses the X-ray diffraction phenomenon of crystals to determine the structure of crystals and molecules. X-ray diffraction can be simply understood as when a bundle of parallel X-rays is projected onto the crystal, most of the incoming rays travel through the crystal in the original direction, while some of the rays deviate from the incident direction.