Results 101 to 110 of about 1,195,244 (259)

Crystal structure and Hirshfeld surface analysis of (E)-2-{[(2-iodophenyl)imino]methyl}-6-methylphenol

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C14H12INO, was synthesized by condensation of 2-hydroxy-3-methylbenzaldehyde and 2-iodoaniline, and crystallizes in the orthorhombic space group P212121.
Sevgi Kansiz, Tuggan Agar, Necmi Dege, Onur Erman Dogan, Ruby Ahmed, Eiad Saif   +5 more
doaj   +1 more source

Synthesis, crystal structure and Hirshfeld surface analysis of aqua(3-methoxycinnamato-κO)bis(1,10-phenanthroline-κ² N,N′)cobalt(II) nitrate [PDF]

, 2022
Asma Lehleh, Mehdi Boutebdja, Chahrazed Beghidja, Adel Beghidja   +3 more
openalex   +1 more source

Crystal structure and Hirshfeld analysis of the kryptoracemate: bis(mefloquinium) chloride p-fluorobenzenesulphonate [PDF]

, 2016
The crystal structure analysis of the bis(mefloquinium) chloride p-fluorobenzenesulphonate salt reveals a rare example of a kryptoracemate given that the cations exhibit a non-crystallographic enantiomeric relationship.
Jotani, Mukesh M., Tiekink, Edward R. T. *, Wardell, James L.   +2 more
core   +1 more source

Adsorption and absorption of Boron, Nitrogen, Aluminium and Phosphorus on Silicene: stability, electronic and phonon properties

, 2013
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms.
Partoens, Bart, Peeters, François M., Sivek, Jozef, Şahin, Hasan   +3 more
core   +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

Crystal structure and Hirshfeld surface analysis of (2E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one [PDF]

, 2023
Mehmet Akkurt, Farid N. Naghiyev, Victor N. Khrustalev, Kh. A. Asadov, Ali N. Khalilov, Ajaya Bhattarai, I. G. Mamedov   +6 more
openalex   +1 more source

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

, 2016
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods.
Farnaz Heidar-Zadeh, Frisch M. J., Louis Vanduyfhuys, Michel Waroquier, Paul W. Ayers, Steven Vandenbrande, Toon Verstraelen, Veronique Van Speybroeck   +7 more
core   +2 more sources

Bis[S-benzyl 3-(furan-2-ylmethylidene)dithiocarbazato-κ2N3,S]copper(II): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2019
The title CuII complex, [Cu(C13H11N2OS2)2], features a trans-N2S2 donor set as a result of the CuII atom being located on a crystallographic centre of inversion and being coordinated by thiolate-S and imine-N atoms derived from two dithiocarbazate anions.
Enis Nadia Md Yusof, Nazhirah Muhammad Nasri, Thahira B. S. A. Ravoof, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Annealing Relaxation of Ultrasmall Gold Nanostructures

, 2014
Except serving as an excellent gift on proper occasions, gold finds applications in life sciences, particularly in diagnostics and therapeutics. These applications were made possible by gold nanoparticles, which differ drastically from macroscopic gold ...
Chaban, Vitaly
core   +1 more source

Crystal structure and Hirshfeld surface analysis of N-(tert-butyl)-2-(phenylethynyl)imidazo[1,2-a]pyridin-3-amine

Acta Crystallographica Section E: Crystallographic Communications, 2019
The bicyclic imidazo[1,2-a]pyridine core of the title compound, C19H19N3, is relatively planar with an r.m.s. deviation of 0.040 Å. The phenyl ring is inclined to the mean plane of the imidazo[1,2-a]pyridine unit by 18.2 (1)°.
Zahira Tber, Sevgi Kansiz, Mohamed El Hafi, Mohamed Loubidi, Jabrane Jouha, Necmi Dege, El Mokhtar Essassi, Joel T. Mague   +7 more
doaj   +1 more source