Femtosecond X-ray powder diffraction

X-Ray Powder Diffraction Metrics

To compare sample data from x-ray diffraction a suitable metric is developed to evaluate the similarity (or dissimilarity) between samples and to compare it to a references. The methodology focuses on the d-lines and uses the intensity measurements indirectly in the algorithm. The resulting d-line distribution and summary statistics of the differences is used to establish whether a true differe...

Two-dimensional X-ray powder diffraction

X-ray powder diffraction on proteins

Macromolecular structures are traditionally determined by means of single crystal X ray diffraction from protein crystals of micrometer dimensions. Nevertheless, the growth of good quality single crystals can be very difficult or even impossible, especially in cases of large proteins, membrane proteins or protein complexes. Modern developments of X-ray powder diffraction have allowed the struct...

Ultrafast inter-ionic charge transfer of transition-metal complexes mapped by femtosecond X-ray powder diffraction.

The transient electronic and molecular structure arising from photoinduced charge transfer in transition metal complexes is studied by X-ray powder diffraction with a 100 fs temporal and atomic spatial resolution. Crystals containing a dense array of Fe(II)-tris(bipyridine) ([Fe(bpy)3](2 +)) complexes and their [Formula: see text] counterions display pronounced changes of electron density that ...

Acemetacin cocrystal structures by powder X-ray diffraction

Cocrystals of acemetacin drug (ACM) with nicotinamide (NAM), p-aminobenzoic acid (PABA), valerolactam (VLM) and 2-pyridone (2HP) were prepared by melt crystallization and their X-ray crystal structures determined by high-resolution powder X-ray diffraction. The powerful technique of structure determination from powder data (SDPD) provided details of molecular packing and hydrogen bonding in pha...