Molecular structural visualization and micro-structural features of 4,6-dimethyl-3-cyanopyridine-(2H)-selenone

The compound of selenium containing heterocycles namely (I) 4,6-dimethyl-3-cyanopyridine-(2H)-selenone (C8H8N2Se) was used as model to investigate the structural and micro-structural features of some selected selenones. Visualization of molecular structure of selenium containing moiety was accurately investigated to clarify role of selenium ion in nucleation process of forming 3D-framenet of H-bonded of substituted selenones. Bond distances, torsions on angles of investigated compound were compared with others crystal data to confirm crystal structures of substituted selenones which is monoclinic crystal form with P21/n space group.

Packing and spacefill unit cells of 4,6-dimethyl-3-cyanopyridine-(2H)-selenone with different plans of symmetry showing selenium-ion as nucleation center.Figure optionsDownload as PowerPoint slideHighlights
► Compound(I) 4,6-dimethyl-3-cyanopyridine-(2H)-selenone is mainly belongs to monoclinic crystal structure with P21/n space group as confirmed in crystallographic data.
► XRD-powder diffraction could used as quantitative tool for estimating different phases for small nucleus of organic compounds.
► There are four types of H-bonding two are intra-H-bond in the same molecule of 4,6-dimethyl-3-cyanopyridine-(2H)-selenone which are Se⋯H⋯CN and Se⋯H⋯N while the others two inter-H-bond are Se⋯H⋯N and Se⋯H⋯Se, these four types of hydrogen bonding are responsible for forming 3D-framnet of 4,6-dimethyl-3-cyanopyridine-(2H)-selenone as solid array material.
► The visualized investigations exhibited good fitting with experimental data.
► The average grain size was calculated and found in between 1.13 μm and 2.91 μm which is relatively high in contrast with that calculated throughly applying Scherrer's formula for pure 4,6-dimethyl-3-cyanopyridine-(2H)-selenone monoclinic-phase (D ∼ 0.89 μm).