Results 21 to 30 of about 19,276 (249)

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

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

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

5,5-Dichloro-6-hydroxydihydropyrimidine-2,4(1H,3H)-dione: molecular and crystal structure, Hirshfeld surface analysis and the new route for synthesis with Mg(ReO4)2 as a new catalyst

Acta Crystallographica Section E: Crystallographic Communications, 2020
The molecular and crystal structures of the title compound, C4H4Cl2N2O3, were investigated by single-crystal X-ray diffraction and a Hirshfeld surface analysis.
Anton P. Novikov, Sergey N. Ryagin, Mikhail S. Grigoriev, Alexey V. Safonov, Konstantin E. German   +4 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.
Ahmed H. Bakheit, Hatem A. Abuelizz, Rashad Al-Salahi   +2 more
doaj   +1 more source

4-[(Benzylamino)carbonyl]-1-methylpyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2022
The hemihydrate of 4-[(benzylamino)carbonyl]-1-methylpyridinium bromide, C14H15N2O+·Br−·0.5H2O, was studied by single-crystal and powder X-ray diffraction methods.
Vitalii V. Rudiuk, Anna M. Shaposhnik, Vyacheslav M. Baumer, Igor A. Levandovskiy, Svitlana V. Shishkina   +4 more
doaj   +1 more source

Effect of pressure on the crystal structure of alpha-glycylglycine to 4.7 GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure [PDF]

, 2006
The crystal structure of alpha-glycylglycine (alpha-GLYGLY) has been determined at room temperature at pressures between 1.4 and 4.7 GPa. The structure can be considered to consist of layers.
Allan, D R, Moggach, S A, Parsons, S, Sawyer, L   +3 more
core   +1 more source

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

(3aS,4R,5R,6S,7aR)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2021
The asymmetric unit of the title compound, C15H12Br2F3NO2, consists of two crystallographically independent molecules. In both molecules, the pyrrolidine and tetrahydrofuran rings adopt an envelope conformation.
Dmitriy F. Mertsalov, Kseniia A. Alekseeva, Magrycheva S. Daria, Maxim E. Cheshigin, Sevim Türktekin Çelikesir, Mehmet Akkurt, Mikhail S. Grigoriev, Sixberth Mlowe   +7 more
doaj   +1 more source

Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title quinoline derivative, C14H14ClNO3, there is an intramolecular C—H...O hydrogen bond forming an S(6) graph-set motif. The molecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with ...
Younos Bouzian, Khalid Karrouchi, El Hassane Anouar, Rachid Bouhfid, Suhana Arshad, El Mokhtar Essassi   +5 more
doaj   +1 more source