Assembly and weak interactions in the crystal structure of 2-amino-4-(3-bromophenyl)-1,3,5-triazinobenzimidazolium chloride studied by X-ray diffraction, vibrational spectroscopy, Hirshfeld surface analysis and DFT calculations

A novel ladder-type coordination polymer (CP), poly[(μ-4,4′-bipyridine-κ2 N:N′){μ-4-[(4-carboxybenzyloxy)methyl]benzoato-κO}silver(I)](Ag—Ag), [Ag(C16H13O5)(C10H8N2)] n or [Ag(HL)(4,4′-bpy)] n {H2 L is 4,4′-[oxybis(methylene)]dibenzoic acid and 4,4′-bpy is 4,4′-bipyridine}, was synthesized using hydrothermal methods. The complex was characterized by IR spectroscopy, elemental analysis and single-crystal X-ray diffraction, and is a ladder-type CP which exhibits an obvious Ag—Ag interaction. The legs of the ladder are formed by parallel 4,4′-bipy ligands and silver ions, and the rungs are constructed by Ag—Ag interactions. A Hirshfeld surface analysis was carried out and is discussed in detail. The complex also displays favourable fluorescence properties.

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Combined DFT calculation, Hirshfeld surface analysis, and Energy framework study of non-covalent interactions in the crystal structure of (Z)-5-ethylidene-2-thiohydantoin determined by powder X-ray diffraction

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130361 ◽

2021 ◽

pp. 130361

Author(s):

Gerzon E. Delgado ◽

Asiloé J. Mora ◽

Luis E. Seijas ◽

Luis Rincón ◽

Gustavo Marroquin ◽

...

Keyword(s):

Crystal Structure ◽

Surface Analysis ◽

Dft Calculation ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray Diffraction ◽

X Ray ◽

Non Covalent Interactions ◽

Covalent Interactions

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Intramolecular sp2-sp3 Disequalization of Chemically Identical Sulfonamide Nitrogen Atoms: Single Crystal X-Ray Diffraction Characterization, Hirshfeld Surface Analysis and DFT Calculations of N-Substituted Hexahydro-1,3,5-Triazines

Crystals ◽

10.3390/cryst10050369 ◽

2020 ◽

Vol 10 (5) ◽

pp. 369 ◽

Cited By ~ 2

Author(s):

Alexey V. Kletskov ◽

Diego M. Gil ◽

Antonio Frontera ◽

Vladimir P. Zaytsev ◽

Natalia L. Merkulova ◽

...

Keyword(s):

Dft Calculations ◽

Single Crystal ◽

Surface Analysis ◽

Noncovalent Interactions ◽

Xrd Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray Diffraction ◽

X Ray

In this manuscript, the synthesis and single crystal X-ray diffraction characterization of four N-substituted 1,3,5-triazinanes are reported along with a detailed analysis of the noncovalent interactions observed in the solid state architecture to these compounds, focusing on C–H···π and C–H···O H-bonding interactions. These noncovalent contacts have been characterized energetically by using DFT calculations and also by Hirshfeld surface analysis. In addition, the supramolecular assemblies have been characterized using the quantum theory of “atoms-in-molecules” (QTAIM) and molecular electrostatic potential (MEP) calculations. The XRD analysis revealed a never before observed feature of the crystalline structure of some molecules: symmetrically substituted 1,3,5-triazacyclohexanes possess two chemically identical sulfonamide nitrogen atoms in different sp2 and sp3-hybridizations.

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MALONIC ACID (1:1) 2-AMINOPYRIDINE MOLECULAR COMPLEX: CRYSTAL STRUCTURE AND HIRSHFELD SURFACE ANALYSIS

Periódico Tchê Química ◽

10.52571/ptq.v16.n31.2019.885_periodico31_pgs_875_883.pdf ◽

2019 ◽

Vol 16 (31) ◽

pp. 875-883

Author(s):

Jesus A FLORES-CRUZ ◽

Gerzon E DELGADO ◽

Joazaizulfazli JAMALIS ◽

José A HENAO

Keyword(s):

Crystal Structure ◽

Surface Analysis ◽

Malonic Acid ◽

Molecular Complex ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Crystalline Lattice ◽

X Ray Diffraction ◽

X Ray ◽

Cell Parameters

Co-crystallization is the supramolecular combination of two or more different chemical entities in a crystalline lattice through non-covalent interactions. In particular, the preparation of pharmaceutical co-crystals offers a means to modify the physicochemical properties of crystals without altering the chemical properties of a pharmaceutical molecule, improving several physical properties of the pure drug such as solubility, bioavailability, thermal stability, etc. This work shows a good example of synthesis and characterization of a cocrystal which can contribute to the pharmaceutical industry. In this study, single-crystal X-ray diffraction was used to characterize structurally the molecular complex formed between two pharmaceutical conformers; 2-aminopyridine and malonic acid. The title compound has been synthesized by grinding in an agate mortar. Its structure was characterized by X-ray diffraction. This compound crystallize in the monoclinic system with space group P21/n, Z = 4, and unit cell parameters a = 7.718(1) Å, b = 17.518(2) Å, c = 13.726(2) Å, β = 94.270(8)°, V = 1850.6(4) Å3. The salt, C3H3O4-·C5H7N2+, is an ionic ensemble assisted by hydrogen bonds established between malonate anions and 2-aminopyridinium cations. The two components thus construct a supramolecular assembly with a three-dimensional hydrogen bonded framework. Hirshfeld surface analysis was used for visually analyzing intermolecular interactions in the crystal structure.

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Crystal structure and Hirshfeld surface analysis of the anionic tetrakis-complex of lanthanum(III) NMe4LaL 4 with the CAPh-ligand dimethyl (2,2,2-trichloroacetyl)phosphoramidate

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989021011750 ◽

2021 ◽

Vol 77 (12) ◽

Author(s):

Mariia B. Struhatska ◽

Nataliia S. Kariaka ◽

Vladimir M. Amirkhanov ◽

Viktoriya V. Dyakonenko ◽

Maksym Seredyuk

Keyword(s):

Crystal Structure ◽

Coordination Number ◽

Surface Analysis ◽

Coordination Polyhedron ◽

Complex Anion ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray Diffraction ◽

Lanthanide Ion ◽

X Ray

The anionic tetrakis-complex of lanthanum(III) NMe4LaL 4 with the CAPh-ligand dimethyl (2,2,2-trichloroacetyl)phosphoramidate (HL), namely, tetramethylammonium tetrakis{2,2,2-trichloro-1-[(dimethoxyphosphoryl)imino]ethanolato}lanthanum(III), (C4H12N)[La(C4H6Cl3NO4P)4], has been synthesized, crystallized and structurally characterized by X-ray diffraction. The lanthanide ion is surrounded by four anionic, bis-chelating CAPh ligands forming the complex anion with a coordination number of eight for La3+ and NMe4 + as the counter-ion. The coordination polyhedron of the La3+ ion was interpreted as a triangular dodecahedron.

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