A graded selection of hydrogen bonds and halogen bonds allows for the isolation of 2 : 1 : 1 ternary cocrystals of the general form 4-nitrobenzamide : diacid : 1,4-dihalogenated benzene, which are mediated by the amide-acid and I···O2N supramolecular synthons.

In the title compound, C10H5IO3, an iodinated 3-formyl-chromone derivative, the non-H atoms are essentially coplanar (r.m.s. deviation = 0.0344 Å), with the largest deviation from the least-squares plane [0.101 (3) Å] being found for the formyl O atom. In the crystal, mol-ecules are linked through stacking inter-actions [centroid-centroid distance between the benzene rings = 3.700 (3) Å] and C-...

The characterization of interactions in protein-ligand complexes is essential for research in structural bioinformatics, drug discovery and biology. However, comprehensive tools are not freely available to the research community. Here, we present the protein-ligand interaction profiler (PLIP), a novel web service for fully automated detection and visualization of relevant non-covalent protein-l...

In the crystal structure of the title compound, C(5)H(5)BrN(2), mol-ecules assemble via pairs of N-H⋯N hydrogen bonds into inversion dimers using only the syn H atom on the amine group. These dimers then assemble further into two-dimensional layers via type I C-Br⋯Br [Br⋯Br = 3.693 (s6) Å] halogen bonding along the (102) plane.

The charge distribution of halogen atoms on organochlorine compounds can be highly anisotropic and even display a so-called σ-hole, which leads to strong halogen bonds with electron donors. In this paper, we have systematically investigated a series of chloromethanes with one to four chloro substituents using a polarizable multipole-based molecular mechanics model. The atomic multipoles accurat...

The isocyanide complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd; X Cl, Br; M Pt; Br) form isomorphous crystal structures exhibiting the Cl/Br and Pd/Pt exchanges featuring 1D chains upon crystallisation. Crystal packing is supported by C–X···X–C halogen bonds (HaBs), C–H···X–C hydrogen (HB), X···M semicoordination, C···C contacts between C atoms of aryl ligands. results DFT calculations topological an...

Haloalkane dehalogenase catalyzes the hydrolytic cleavage of carbon-halogen bonds in short-chain haloalkanes. Two tryptophan residues of the enzyme (Trp125 and Trp175) form a halide-binding site in the active-site cavity, and were proposed to play a role in catalysis. The function of these residues was studied by replacing Trp125 with phenylalanine, glutamine or arginine and Trp175 by glutamine...