Single-crystal X-ray Diffraction (SCXRD)

Single-crystal X-ray diffraction (SCXRD) is an experimental technique used to determine the three-dimensional atomic and molecular structure of a crystalline material by measuring how a single, well-ordered crystal diffracts an incident X-ray beam. From the intensities and positions of the diffracted beams, it is possible to reconstruct an electron-density map and precisely locate atoms in the crystal, detailing important information on molecular geometry, bonding, conformation, intermolecular interactions, crystal packing and absolute stereochemistry of chiral molecules.

Variable-temperature single-crystal X-ray diffraction (VT-SCXRD)

Variable-temperature single-crystal X-ray diffraction (VT-SCXRD) extends conventional SCXRD by allowing diffraction data to be collected in different temperature points, enabling direct observation of structural changes as a function of temperature. By cooling or heating the same single crystal, VT-SCXRD can reveal phase transitions, polymorphic transformations, order–disorder phenomena, thermal expansion, changes in symmetry, and temperature-dependent molecular motion, while preserving full crystallographic detail.

Powder X-ray diffraction (PXRD)

Powder X-ray diffraction (PXRD) is a versatile crystallographic technique used to characterize crystalline materials when single crystals of sufficient quality or size are unavailable. In PXRD, a polycrystalline sample is irradiated with X-rays, producing a diffraction pattern that represents the averaged scattering from all crystal orientations. The resulting diffraction profile provides information on phase identity, unit-cell parameters, crystallite size, strain, and sample purity, and is widely used for phase identification, polymorph screening, quantitative phase analysis, and monitoring solid-state transformations.