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Crystals of penta(carboxymethyl)diethylenetriamine have been structurally characterized through single‐crystal X‐ray diffraction analysis. X‐ray diffraction analysis reveals that various non‐covalent interactions combine to determine the crystal packing and final solid‐state supramolecular assembling behavior. The title compound exhibited various 2D supramolecular networks generated through O−H⋅⋅⋅O and C−H⋅⋅⋅O interactions. The C−H⋅⋅⋅O interactions are pivotal in building a two‐dimensional framework, whose formation is readily analyzed with zero‐dimensional centrosymmetric dimeric rings as building blocks within the structure. All the intermolecular interactions are quantified through Hirshfeld surface analysis and fingerprint plots. Energy frameworks are constructed to analyze the dominant interaction energy involved in molecular packing strength. Bader's quantum theory of "atoms‐in‐molecules" (QTAIM) has been used to analyze and characterize non‐covalent interactions. The QTAIM analysis validates the existence of hydrogen bonding contacts, and the topological properties of bond critical points (BCPs), such as the electron density ρ(r) and its Laplacian ∇2ρ(r), are presented to correlate with the interaction energy. The topological analysis revealed that all of the interactions are closed‐shell interactions. Finally, the "Non‐covalent Interaction" (NCI) plot index illustrates the solid‐state supramolecular networks. [ABSTRACT FROM AUTHOR]

• 4′-functionalized 2,2′:6′,2″-terpyridine derivatives have been synthesized and structurally characterized. • Supramolecular self-assembly of the X-ray structures are explored in detail in the context of crystal engineering. • Quantification of noncovalent interactions through Hirshfeld surface analysis. • Bader's theory of 'atoms-in-molecules'(AIM) have been performed to characterize the noncovalent interactions. • Theoretical 'Noncovalent Interaction' (NCI) plot index have been used to characterize the interactions that are involved within the structures. Three versatile 4′-substituted 2,2′:6′,2″-terpyridine compounds (1 – 3) having different substitutions (4-ethoxyphenyl, 4-methoxyphenyl and pyridyl) at 4′-position of the central pyridine ring have been synthesized and structurally characterized. Three representative crystal structures have been determined through single crystal X-ray diffraction analysis. X-ray crystallography revels that the structures are stabilized through C–H···π and π–π stacking interactions. In the solid-state, the supramolecular assemblies of the title compounds have been explored in detail. Compounds (1) and (3) exhibits both C–H···π and π–π interactions in building supramolecular assemblies whereas compound (2) exhibit π–π interaction only. All the intermolecular interactions that are involved within the structures are quantified through Hirshfeld surface analyses. The weak noncovalent interactions that played significant role in building supramolecular assemblies are further characterized by Bader's theory of 'atoms-in-molecules' (AIM). Finally, the supramolecular networks are characterized by theoretical 'Noncovalent Interaction' (NCI) plot index. The supramolecular solid-state frameworks of three 4′-functionalized 2,2′:6′,2″-terpyridine derivatives have been quantified which are further characterized theoretically by the Bader's theory of 'atoms-in-molecules'(AIM) and 'noncovalent interaction' (NCI) plot index. Image, graphical abstract [ABSTRACT FROM AUTHOR]

A new octahedral Co(III) complex namely 5-ethyl-2-methylpyridinium trans -bis(iminodiacetato- k 3O,N,O′)cobaltate(III), (C 8 H 12 N 1)[Co(C 4 H 5 NO 4) 2 (1) has been synthesized and structurally characterized by single crystal X-ray diffraction analysis. In the solid state, the structure is stabilized through various hydrogen bonds, C–H···π and π–π stacking interactions that leads the molecules to generate diverse supramolecular architectures. The solid-state supramolecular structure of (1) has been corroborated with theoretical calculations. The intermolecular interactions are quantified via Hirshfeld surface analysis. The intricate combination of C–H···π and π–π stacking interactions are fully analyzed by computational studies. The noncovalent interactions have been characterized by Bader's theory of "atoms-in-molecules" (AIM) and "noncovalent interaction" (NCI) plot index. The cooperativity of weak noncovalent interactions played a crucial role in building supramolecular layer structure of a mixed ligand Co(III) complex. The intermolecular interactions are quantified via Hirshfeld surface analysis and interactions are fully analyzed and characterized by computational studies. Image 1 • Supramolecular self-assembly. • Cooperativity of noncovalent interactions. • Hirshfeld surface. • Bader's theory of Atoms in Molecules. • Noncovalent interaction plot. [ABSTRACT FROM AUTHOR]