Results 31 to 40 of about 1,195,244 (259)

Undecacarbonyl[(4-methylsulfanylphenyl)diphenylphosphane]triruthenium(0): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title cluster compound, [Ru3(C19H17PS)(CO)11], comprises a triangle of Ru0 atoms, two of which are bonded to four carbonyl ligands. The third metal atom is bound to three carbonyl ligands and the phosphane-P atom of a dissymmetric phosphane ligand ...
Omar bin Shawkataly, Hafiz Malik Hussien Abdelnasir, Siti Syaida Sirat, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

(E)-3-{[(2-Bromo-3-methylphenyl)imino]methyl}benzene-1,2-diol: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2019
The title compound, C14H12BrNO2, was synthesized by the condensation reaction of 2,3-dihydroxybenzaldehyde and 2-bromo-3-methylaniline. It crystallizes in the centrosymmetric triclinic space group P\overline{1}. The configuration about the C=N bond is E.
Onur Erman Doğan, Necmi Dege, Erbil Ağar, Igor O. Fritsky   +3 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 7,7-dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-1H-benzo[f]isoindole-1,5(2H)-dione

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C20H23NO2, was obtained via the reaction of N-allyl-N-phenylacrylamide with 3-iodocyclohex-2-en-1-one using PdCl2(PPh3)2 as a catalyst. The compound crystallizes in the monoclinic space group P21/c. The fused-ring system is not planar
Dong Cheng, Xinlei Gao, Jiating Huang, Xiang-Zhen Meng   +3 more
doaj   +1 more source

(Tris{2-[(5-chloro-2-oxidobenzylidene-κO)amino-κN]ethyl}amine-κN)ytterbium(III): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
The YbIII atom in the title complex, [Yb(C27H24Cl3N4O3)] [systematic name: (2,2′,2′′-{(nitrilo)tris[ethane-2,1-diyl(nitrilo)methylylidene]}tris(4-chlorophenolato)ytterbium(III)], is coordinated by a trinegative, heptadentate ligand and exists within an ...
See Mun Lee, Kong Mun Lo, Sang Loon Tan, Edward R. T. Tiekink   +3 more
doaj   +1 more source

Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation [PDF]

, 2015
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA).
Juaristi, J. Iñaki, Meyer, Jörg, Reuter, Karsten, Rittmeyer, Simon P.   +3 more
core   +4 more sources

Synthesis, Characterization, Crystal Structures, and Supramolecular Assembly of Copper Complexes Derived from Nitroterephthalic Acid along with Hirshfeld Surface Analysis and Quantum Chemical Studies

ACS Omega, 2023
Two new Cu(II) carboxylate complexes, Cu-NTA and Cu-DNTA, were prepared by treating 2-nitroterephthalic acid with CuSO4·5H2O at room temperature. The synthesized complexes were characterized by elemental (CHN), FT-IR, and thermogravimetric analysis.
Seadat Suliddin Hasanova, Emina Agil Yolchueva, Aliyeva Qudrat Mashadi, S. Muhammad, Muhammad Ashfaq, Movsumov Elman Muhammed, K. Munawar, M. Tahir, A. Al-sehemi, S. S. Alarfaji   +9 more
semanticscholar   +1 more source

N-(6-Methoxypyridin-2-yl)-1-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C16H15N5O2, adopts the shape of the letter L with the dihedral angle between the outer pyridyl rings being 78.37 (5)°; the dihedral angles between the central pyrazolyl ring (r.m.s.
Vivek C. Ramani, Rina D. Shah, Mukesh M. Jotani, Edward R. T. Tiekink   +3 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C11H8N4OS, crystallizes with two independent molecules in the asymmetric unit. In the crystal, the N—H...N and C—H...N hydrogen bonds connect the molecules, generating double layers parallel to the (001) plane.
Evgeniya V. Nikitina, Sevim Türktekin Çelikesir, Mehmet Akkurt, Sergey K. Petkevich, Ekaterina A. Akishina, Victor N. Khrustalev, Sixberth Mlowe   +6 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2021
In the title compound, C15H15Br2NO2, two bridged tetrahydrofuran rings adopt envelope conformations with the O atom as the flap. The pyrrolidine ring also adopts an envelope conformation with the spiro C atom as the flap.
Dmitriy F. Mertsalov, Maryana A. Nadirova, Lala V. Chervyakova, Mikhail S. Grigoriev, Evgeniya R. Shelukho, Sevim Türktekin Çelikesir, Mehmet Akkurt, Sixberth Mlowe   +7 more
doaj   +1 more source

Electronic Properties of Molecules and Surfaces with a Self\uad-Consistent Interatomic van der Waals Density Functional. [PDF]

, 2015
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of
Ambrosetti, Alberto, Car, Roberto, DiStasio J. r., Robert A, Ferri, Nicola, Tkatchenko, Alexandre   +4 more
core   +1 more source