Results 41 to 50 of about 18,738 (216)
Acta Crystallographica Section E: Crystallographic CommunicationsThis study presents the synthesis, characterization and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one, C19H18Br2N2O.
Anastasia A. Pronina +7 more
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Acta Crystallographica Section E: Crystallographic Communications, 2018 A new mononuclear tetrahedral CoII complex, dichloridobis(imidazo[1,2-a]pyridine-κN1)cobalt(II), [CoCl2(C7H6N2)2], has been synthesized using a bioactive imidazopyridine ligand.
Saikat Kumar Seth
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Electrostatic Molecular Interaction from X-ray Diffraction Data. II. Test on Theoretical Pyrazine Data [PDF]
, 1983 In a previous paper [Moss & Feil (1981). Acta Cryst. A37, 414-421] a method was reported to calculate the electrostatic potential and the electrostatic interaction energy from single-crystal X-ray diffraction data.
Feil, Dirk, Moss, Grant
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Geometrically‐Screened, Sterically‐Hindered Additive for Wide‐Temperature Aqueous Zinc‐Ion Batteries
Advanced Functional Materials, EarlyView.A molecular‑engineering strategy combining steric hindrance tuning with geometric optimization identifies cellobiose as an ideal additive for aqueous zinc‑ion batteries, enabling stable Zn deposition across a wide temperature range from −30 to 50 °C. Abstract Aqueous zinc‐ion batteries (AZIBs) are emerging as a highly promising alternative to lithium ...
Sida Zhang +13 more
wiley +1 more source
Fluorescence Visualization of Helix Inversion in Biomimic Polymeric Foldamer
Angewandte Chemie, EarlyView.A facile, rapid, and economical method is provided to directly visualize the solvent‐driven helix inversion in a water‐soluble foldamer using a tetraphenylethene‐functionalized hemicyanine dye based on the emission color change from yellow to red. The dyes are first restricted in the low‐polarity groove but then docked on the foldamer surface with the ...
Yuan Qiu +10 more
wiley +2 more sources
Redetermination of germacrone type II based on single-crystal X-ray data
IUCrDataThe extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C15H22O, are presented.
Florian Meurer +2 more
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The Conformational Space of a Flexible Amino Acid at Metallic Surfaces
, 2020 In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is exacerbated by the high flexibility of bioorganic components, chemical bonding, and charge rearrangement
Baldauf, Carsten +2 more
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Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts [PDF]
, 2014 Rational design of molecules and materials usually requires extensive screening of molecular structures for the desired property. The inverse approach to deduce a structure for a predefined property would be highly desirable, but is, unfortunately, not ...
Reiher, Markus, Weymuth, Thomas
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Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications
Advanced Materials, EarlyView.This review highlights the significance of molecular simulations in expanding the understanding of metal–organic frameworks (MOFs) and improving their gas adsorption applications. The historical development and implementation of molecular simulations in the MOF field are given, high‐throughput computational screening studies used to unlock the ...
Hilal Daglar +3 more
wiley +1 more source
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 +4 more
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