Solid state conformations of symmetrical aromatic biheterocycles: an X-ray crystallographic investigation.

Simultaneous use of solution NMR and X-ray data in REFMAC5 for joint refinement/detection of structural differences

The program REFMAC5 from CCP4 was modified to allow the simultaneous use of X-ray crystallographic data and paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and/or diamagnetic residual dipolar couplings. Incorporation of these long-range NMR restraints in REFMAC5 can reveal differences between solid-state and solution conformations of molecules or, in...

Crystal Structure and Lattice Parameter Investigation of La3+ Substituted CeO2 in LaxCe1-xO2-X/2 Synthesized by Solid-State Method

Lanthanum (La) doped Ceria (CeO2) has attracted considerable interest as a candidate material for thermal barrier coating (TBC) because of its low thermal conductivity and potential capability to be operated above 1250°C. In this study, La2Ce2O7 powder was synthesized through the ball mill method. The crystal structure of La3+ su...

Hydrogen Bonding in Aromatic Amide Derivatives - The X-Ray Crystallographic Investigation

Simultaneous use of solution, solid-state NMR and X-ray crystallography to study the conformational landscape of the Crh protein during oligomerization and crystallization

We explore, using the Crh protein dimer as a model, how information from solution NMR, solid-state NMR and X-ray crystallography can be combined using structural bioinformatics methods, in order to get insights into the transition from solution to crystal. Using solid-state NMR chemical shifts, we filtered intra-monomer NMR distance restraints in order to keep only the restraints valid in the s...

New AIE-active pyrimidine-based boronfluoride complexes with high solid-state emission and reversible mechanochromism luminescence behavior.

A new family of pyrimidine-based BF2 complexes () with aggregation-induced emission (AIE) and mechanochromic luminescence properties were developed. These compounds exhibit intense fluorescence in their aggregation/solid-state resulting from their large Stokes shift and AIE. X-ray crystallographic analysis shows that the weak intermolecular interactions by fixing the molecular conformations of ...