Results 21 to 30 of about 6,498 (218)

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

Hirshfeld Surface Investigation of Intermolecular Interaction of N-Aroyl-N’-(2-pyridyl)thiourea Derivatives

ASM Science Journal, 2021
A detailed analysis of the intermolecular interactions of the crystalline structure of thiourea derivatives namely 1-(3-Methylbenzoyl)-3-(6-methyl-2-pyridyl)-thiourea, N-(2-Furoyl)-N’-(6-methyl-2-pyridyl)thiourea, 2-Methyl-N-[(3-methyl-2-pyridyl ...
Rafie Draman
doaj   +1 more source

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

Synthesis, crystal structures and Hirshfeld surface analysis of 1,4-dibenzyl-6-methyl-1,4-dihydroquinoxaline-2,3-dione

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title quinoxaline molecule, C23H20N2O2, is not planar, the dihedral angle angle between the mean planes of the benzene rings being 72.54 (15)°. In the crystal, molecules are connected into chains extending parallel to (10\overline{1}) by weak C—H ...
Emine Berrin Cinar, Ayman Zouitini, Youssef Kandri Rodi, Younes Ouzidan, Jérôme Marrot, Damien Prim, Necmi Dege, Eiad Saif   +7 more
doaj   +1 more source

Co-crystal of carbazole-based thiourea derivative compound with acetic acid: Crystallography and Hirshfeld surface analysis

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2019
Co-crystal of the N,N´-(((3,6-dichloro-9H-carbazole-1,8-diyl)bis(azanediyl))bis(carbonothioyl))bis(2,2-dimethylpropanamide)as a carbazole-based thiourea derivative (CBT) with acetic acid (AcOH) wasprepared and its molecular structure examined usingthe ...
İlkay Gumus
doaj   +1 more source

Synthesis, crystal structure, Hirshfeld surface analysis, MEP study and molecular docking of N-{3-[(4-methoxyphenyl)carbamoyl]phenyl}-3-nitrobenzamide as a promising inhibitor of hfXa

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C21H17N3O5, consists of three rings, A, B and C, linked by amide bonds with the benzene rings A and C being inclined to the mean plane of the central benzene ring B by 2.99 (18) and 4.57 (18)°, respectively.
Rodolfo Moreno-Fuquen, Mario Hurtado-Angulo, Kevin Arango-Daraviña, Gavin Bain, Alan R. Kennedy   +4 more
doaj   +1 more source

Crystal structures and Hirshfeld surface analyses of bis(4,5-dihydrofuran-2-yl)dimethylsilane and (4,5-dihydrofuran-2-yl)(methyl)diphenylsilane

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compounds, C10H16O2Si (1) and C17H18OSi (2), are classified as dihydrofurylsilanes, which show great potential as building blocks for various functionalized silanes.
Annika Schmidt, Anna Krupp, Eva Rebecca Barth, Carsten Strohmann   +3 more
doaj   +1 more source

Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinoline N-oxide dihydrate [PDF]

, 2013
In the crystal structure of 6-methoxyquinoline N-oxide dihydrate, C10H9NO2 center dot 2H(2)O, (I), the presence of two-dimensional water networks is analysed.
Hernandez, Geraldine, Kennedy, Alan, Moreno-Fuquen, Rodolfo, Morrison, Catriona A.   +3 more
core   +1 more source

Novel solid-state emissive polymers and polymeric blends from a T-Shaped benzodifuran scaffold: A comparative study [PDF]

, 2020
Two novel polyimines were synthesized from a benzodifuran based diamino monomer and two dialdehydes bearing bulky groups and a flexible spacer. The polymers display tuned luminescence performance according to the presence of half-salen groups. The effect
Caruso, U., Diana, R., Panunzi, B., Tuzi, A.   +3 more
core   +1 more source