Two ionic hydrogen-bonded organic frameworks (iHOFs) assembled from 4-cyano-N-(4-cyanobenzyl)pyridinium, have been crystallized with Br and antimony(III) pentabromide, [SbBr], as counter-ions and characterized. These are 4-cyano-N-(4-cyanobenzyl)pyridinium bromide, CHN·Br, and bis[4-cyano-N-(4-cyanobenzyl)pyridinium] antimony(III) pentabromide, (CHN)[SbBr]. The CH...NC interactions induced by templating anions construct disparate frameworks. Hirshfeld surface analysis indicated that these crystals exhibit two types of hydrogen-bonding interactions, specifically CH...NC and CH...Br. Consecutive reverse-parallel CH...NC hydrogen-bonding interactions in these crystals induced the formation of a large number of CH...NC bonds which exhibit both cis and trans configurations.
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http://dx.doi.org/10.1107/S2053229624005850 | DOI Listing |
Dalton Trans
January 2025
Department of Inorganic Chemistry, Shahid Beheshti University, 1983969411, Tehran, Iran.
In a systematic study, six pseudopolymorphic coordination polymers containing the ditopic 1,3-di(pyridin-4-yl)urea ligand (4bpu) constructed with d metal cations, possessing the formula {[M(4bpu)I]S} [(M = Zn, Cd and Hg), (S = MeOH or EtOH)], namely Zn-MeOH, Zn-EtOH, Cd-MeOH, Cd-EtOH, Hg- and Hg-EtOH were obtained. The title compounds were characterized by single-crystal X-ray diffraction analysis (SC-XRD), elemental analysis (CHN), FT-IR spectroscopy, thermogravimetric analysis (TGA), and powder X-ray diffraction (PXRD). The diffraction studies show that these compounds are isostructural 1D zig-zag chain coordination polymers which is also confirmed using XPac 2.
View Article and Find Full Text PDFMolecules
January 2025
Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
γ- and δ-lactones were formed by bromine oxidation of commercially available D-lyxose, as confirmed by IR analysis. The former was isolated, and its structure was confirmed by NMR spectra and X-ray analysis. In this structure, the presence of both intermolecular and intramolecular hydrogen bonds was found.
View Article and Find Full Text PDFActa Crystallogr B Struct Sci Cryst Eng Mater
February 2025
Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 2 Okólna, Wrocław, 50-422, Poland.
X-ray structural analysis of bis(guanidinium) disodium hypodiphosphate heptahydrate, (CHN)Na(PO)·7HO revealed close Na...
View Article and Find Full Text PDFACS Omega
January 2025
Department of Chemistry-BMC Biochemistry, University of Uppsala, Husargatan 3, Uppsala 75237, Sweden.
In this work, we present the synthesis, solid-state characterization, and studies of two pyrazole derivatives: 5-(2-methylphenoxy)-3-methyl-1-phenyl-1-pyrazole-4-carbaldehyde (I) and 5-(4-methylphenoxy)-3-methyl-1-phenyl-1-pyrazole-4-carbaldehyde (II). The molecular crystal properties, in terms of intermolecular hydrogen bonds and other weak interactions, are analyzed using single crystal X-ray diffraction. The Hirshfeld surfaces computational method is used to quantify the intermolecular interactions, density functional theory for theoretical structural optimization, and its comparison with the experimental structure and studies using docking and molecular dynamics studies of I and II with CDC7-kinase.
View Article and Find Full Text PDFChemistry
January 2025
University of Hyderabad School of Chemistry, School of Chemistry, School of Chemistry, University of Hyderabad, 500046, Hyderabad, INDIA.
The amorphous/crystalline (A/C) assembly in molecular solids has a direct bearing on their attributes and applications, including mechanical, pharmaceutical, electronic and photophysical. A systematic analysis of the molecular features and interactions that determine the predilection towards the A, C or bi-stable A-C states is critical. This fundamental problem is addressed through an exhaustive investigation of a large family of alkoxyalkyl diaminodicyanoquinodimethanes (ROR'-DADQs); enhancement of their fluorescence from the solution, to the A, to the C state serves as an excellent signature of the phase preference and temporal stability.
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