Pyridine-4-thiol as halo­gen-bond (HaB) acceptor: influence of the noncovalent inter­action in its reactivity

Pyridine-4-thiol has been explored as an acceptor for a halogen-bond (HaB) inter­action. For this com­pound, it is the S atom instead of the pyri­dine group that is the moiety of choice for establishing the inter­actions, producing a betaine-type structure. Inter­estingly, when left in solution, this com­pound forms a methyl­ene-bridged sulfide that implies the activation of the CH₂Cl₂ solvent. The pre-organization imposed by the HaB seems to have a clear influence on the outcome.

The heterometallic one-dimensional solvated coordination polymer [NiPt₂Cl₆(TRIP-Py)₄]_n

The heterofunctional ligand TRIP-Py cooordinates to Pt^II cations with its phosphatriptycene P-atom donor and to Ni^II cations with its pyridyl N-atom donor, giving a one-dimensional heterometallic coordination polymer.

Synthesis and crystal structures of halogenated oxa­thia­zolones and an unexpected pro­pan­amide

Two novel 5-substituted 1,3,4-oxa­thia­zol-2-ones have been prepared and represent the first featuring halogen atoms, allowing for further access to numerous new members for this family of heterocycles.

Clarifying the structures of imidines: using crystallographic characterization to identify tautomers and localized systems of π-bonding

A combination of solid state, solution, and com­putational studies are employed to best describe the various possible tautomers of succinimidine and glutarimidine species and the corresponding hydrolyzed imino–imide com­pounds.

Effects of electron-donating ability of binding sites on coordination number: the inter­actions of a cyclic Schiff base with copper ions

The stepwise addition of Cu²⁺ ions to a nonplanar cyclic Schiff base yields a one-end-open dinuclear copper chelate with N₂O₂ and O₂O₂ coordination sites. The O₂O₂-bonded Cu atom has a coordination number of five, showing square-bipyramidal geometry around the Cu atom. The N₂O₂-coordinated site provides sufficient electron density to the other Cu atom to be stabilized with a coordination number of four, showing square-planar geometry around the Cu atom.

π-Complexation and C—H hydrogen bonding in the formation of colored cocrystals

Colored 1:1 cocrystals are formed between 1-[2-(3,5-di­nitro­phen­yl)ethyn­yl]-2,3,5,6-tetra­fluoro­benzene and the isomeric pyridines 4- and 3-{2-[4-(di­methyl­amino)­phen­yl]ethyn­yl}pyridine. The cocrystals feature attractive π–π stacking and C—H hydrogen bonding.

Crystal structure and DFT calculations of Cp₂NbH(SiIMe₂)(SiFMe₂): an asymmetric bis­(sil­yl) niobocene hy­dride com­plex

The crystal structure and DFT calculations of an asymmetric bis­(sil­yl) niobocene hy­dride com­plex are presented. The position of the hy­dride was located using difference Fourier maps and was corroborated by DFT calculations.