Results 91 to 100 of about 6,498 (218)

Bis[bis(N-2-hydroxyethyl,N-isopropyl-dithiocarbamato)mercury(II)]2: crystal structure and Hirshfeld surface analysis [PDF]

, 2016
The presence of both κ2-chelating and μ2,κ2-tridentate bridging dithiocarbamate ligands in centrosymmetric {Hg[S2CN(iPr)CH2CH2OH]2}2 (1) leads to globular aggregates that are linked into a three-dimensional architecture via hydroxyl-O–H···O(hydroxy ...
Jotani, Mukesh M., Tan, Yee Seng *, Tiekink, Edward R. T. *   +2 more
core   +1 more source

Crystal structure and Hirshfeld surface analysis of ketorolac tromethamine

Acta Crystallographica Section E Crystallographic Communications
Ketorolac tromethamine or 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate, C15H12NO3 +·C4H12NO3 −, was studied by single-crystal and powder X-ray diffraction methods. One cation and one anion are present in the asymmetric unit.
Anna M. Shaposhnyk, Vitalii V. Rudiuk, Vyacheslav N. Baumer   +2 more
openaire   +3 more sources

Structural, Spectroscopic and Hirshfeld Surface Analysis of Anilinium Malonate

Asian Journal of Chemistry, 2019
The comprehensive elucidation of the crystal structure, vibrational and Hirshfeld surface analysis of new crystalline product anilinium malonate C6H5NH3 +. C3H3O4 – are presented in this communication. Single crystals of anilinium malonate have been grown by the method of slow evaporation at room temperature.
F. Mary Anjalin, N. Kanagathara, M.K. Marchewka, T. Srinivasan   +3 more
openaire   +1 more source

Potential Building Blocks for 1,4‐Dihydro‐N‐heteroacenes

ChemistryOpen, 2022
Studies have been performed aimed at the synthesis of N‐heteroacenes via substitution reactions of 4,5‐difluoro‐1,2‐dinitrobenzene with a diamine. The fluorine atoms are displaced first, followed by an activated nitro group.
Dr. M. John Plater, Prof. Dr. William T. A. Harrison   +1 more
doaj   +1 more source

Selective Sequestration of Toxic NOx Gases by P‐Doped Graphene: A Density Functional Theory Study

Advanced Physics Research, EarlyView.
P‐doped graphene (P‐grap) is explored as an NOx sensor through DFT simulations. The analysis of its geometry, binding energies, electronic properties, and atom‐in‐molecule characteristics demonstrates that P‐grap is a selective sensor for NOx among a mixture of various gases.
Anwar Ali, Adnan Ali Khan, Iqtidar Ahmad, Yu‐Jia Zeng   +3 more
wiley   +1 more source

Crystal and geometry-optimized structure, and Hirshfeld surface analysis of 1-(2-bromoethyl)indoline-2,3-dione

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C10H8BrNO2, the isatin (1H-indole-2,3-dione) moiety is nearly planar (r.m.s. deviation = 0.026 Å). In the crystal, molecules are linked by C—H...O hydrogen bonds, forming layers parallel to the ab plane, and enclosing R44(24) loops.
N. Sharmila, T. V. Sundar, G. Sathish, P. Venkatesan   +3 more
doaj   +1 more source

Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[r-2,c-6-diphenyl-t-3-(propan-2-yl)piperidin-1-yl]ethan-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2020
In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°.
P. Periyannan, M. Beemarao, K. Karthik, S. Ponnuswamy, K. Ravichandran   +4 more
doaj   +1 more source

Supramolecular association in (μ2-pyrazine)-tetrakis(N,N-bis(2-hydroxyethyl)dithiocarbamato)dizinc(II) and its di-dioxane solvate [PDF]

, 2017
The crystal and molecular structures of {Zn[S2CN(CH2CH2OH)2]2}2(pyrazine), (1), and its di-dioxane solvate, (2), are described. In each of these, the centrosymmetric, binuclear molecule features a five-coordinated, highly distorted square-pyramidal ...
Arman, Hadi D., Jotani, Mukesh M., Poplaukhin, Pavel, Tiekink, Edward R. T. *   +3 more
core   +1 more source

DFT Insight Into Physical Properties of Halide Ions Replacements in Oxo‐Selenate Halide Compounds for Photovoltaic Application

Energy Science &Engineering, EarlyView.
Using density functional theory (CASTEP, GGA–PBE), the structural, electronic, optical, and mechanical properties of YSeO₃X (X = F, Cl, Br, and I) compounds are systematically investigated. The materials have exhibited structural stability, tunable band gaps, strong optical absorption, anisotropic ductile behavior, and promising potential for ...
Nawishta Jabeen, Ahmad Hussain, Ali Yaqoob, Omer Musa, Aseel Smerat, Joy Djuansjah   +5 more
wiley   +1 more source

The enrichment ratio of atomic contacts in the crystal structure of isomeric, triply protonated, 4′-functionalized terpyridine cations with [ZnCl4]2− as counter-ion

Acta Crystallographica Section E: Crystallographic Communications, 2018
We report herein the synthesis, crystallographic analysis and a study of the non-covalent interactions observed in the new 4′-substituted terpyridine-based derivative bis[4′-(isoquinolin-2-ium-4-yl)-4,2′:6′,4′′-terpyridine-1,1′′-diium] tris ...
Juan Granifo, Sebastián Suárez, Ricardo Baggio   +2 more
doaj   +1 more source