Results 21 to 30 of about 1,209,817 (305)

m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2016
The crystal structure of the title salt {systematic name: [1,3-phenylenebis(methylene)]bis(azanium) sulfate}, C8H14N22+·SO42−, consists of infinite (100) sheets of alternating organic and inorganic entities Them-xylylenediaminium cations are linked to the sulfate anions by N—H...O and asymmetric bifurcated N—H...(O,O) hydrogen bonds, generating a three-
Afef Guesmi, Sofian Gatfaoui, Thierry Roisnel, Houda Marouani   +3 more
openaire   +3 more sources

Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces [PDF]

, 2020
The excessive emissions of carbon dioxide (CO$_2$) into the atmosphere threaten to shift the CO$_2$ cycle planet-wide and induce unpredictable climate changes.
Ghiringhelli, Luca M., Illas, Francesc, Levchenko, Sergey V., Mazheika, Aliaksei, Scheffler, Matthias, Valero, Rosendo, Vines, Francesc, Wang, Yanggang   +7 more
core   +3 more sources

Racemic mefloquinium chlorodifluoroacetate: crystal structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2018
In the racemic title molecular salt, C17H17F6N2O+·C2ClF2O3 − (systematic name: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium chlorodifluoroacetate), the cation, which is protonated at the piperidine N atom, has the shape of the letter, L, with the piperidin-1-ium group being approximately orthogonal to the ...
Jámes L. Wardell, S.M.S.V. Wardell, Mukesh M. Jotani, Edward R. T. Tiekink   +3 more
openaire   +3 more sources

(E)-1-(2,6-Dichlorophenyl)-2-(3-nitrobenzylidene)hydrazine: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The stabilized conformation of the title compound, C13H9Cl2N3O2, is similar to that of the isomeric compound (E)-1-(2,6-dichlorophenyl)-2-(2-nitrobenzylidene)hydrazine.
Zeliha Atioğlu, Mehmet Akkurt, Namiq Q. Shikhaliyev, Gulnar T. Suleymanova, Gulnare V. Babayeva, Nurana V. Gurbanova, Gunay Z. Mammadova, Sixberth Mlowe   +7 more
doaj   +1 more source

Hirshfeld Surface Analysis and Density Functional Theory Calculations of 2-Benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one: A Comprehensive Study on Crystal Structure, Intermolecular Interactions, and Electronic Properties

Crystals, 2023
This study employs a comprehensive computational analysis of the 2-benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one (ID code: CCDC 834498) to explore its intermolecular interactions, surface characteristics, and crystal structure.
A. Bakheit, Hatem A. Abuelizz, Rashad Al-Salahi   +2 more
semanticscholar   +1 more source

Reply to 'Comment on "Extending Hirshfeld-I to bulk and periodic materials" ' [PDF]

, 2012
The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO$_3$ and La$_2$Ce$_2$O$_7$, using our previously presented method for calculating Hirshfeld-I charges in Solids [J.
Bultinck, P., Van Driessche, I., Vanpoucke, D. E. P.   +2 more
core   +3 more sources

6-Methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
The title coumarin derivative, C20H14N2O3, displays intramolecular N—H...O and weak C—H...O hydrogen bonds, which probably contribute to the approximate planarity of the molecule [dihedral angle between the coumarin and quinoline ring systems = 6.08 (6)°]
Lígia R. Gomes, John Nicolson Low, André Fonseca, Maria João Matos, Fernanda Borges   +4 more
doaj   +1 more source

(E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C23H14ClFO, the enone moiety adopts an E conformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intramolecular C—H...F hydrogen bond generates an S(6) ring motif. In the crystal, molecules are
Amzar Ahlami Abdullah, Nur Hafiq Hanif Hassan, Suhana Arshad, Nuridayanti Che Khalib, Ibrahim Abdul Razak   +4 more
doaj   +1 more source

Bis(2-methylpyridinium) tetrachloridocuprate(II): synthesis, structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2021
The title compound, (C6H8N)2[CuCl4], crystallizes in the monoclinic space group I2/c. The coordination around the copper atom is a distorted tetrahedron. The 2-methylpyridinium ion (C6H8N+) interacts with the tetrachlorocuprate anion through N—H...Cl and C—H(phenyl)...Cl contacts, forming a hydrogen-bonded layer-like structure.
Tahir Mehmood, Rajesh S. Bhosale, J. Prakasha Reddy   +2 more
openaire   +3 more sources

Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes [PDF]

, 2017
Many population analysis methods are based on the precept that molecules should be built from fragments (typically atoms) that maximally resemble the isolated fragment.
Ayers, Paul W, Bultinck, Patrick, Heidar-Zadeh, Farnaz, Verstraelen, Toon, Vinogradov, Ivan, Vohringer-Martinez, Esteban   +5 more
core   +2 more sources