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Rationalising molecular crystal structures using Hirshfeld surfaces [PDF]
Acta Crystallographica Section A Foundations and Advances, 2014 Hirshfeld surface analysis [1] has very quickly become a routine tool for rationalising and visualising intermolecular interactions in crystals. The serendipitous discovery of an intriguing and novel way to identify the space `belonging' to a molecule in a crystal has led to the development of a suite of computational tools that facilitate a deeper ...
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Crystal Structure and Hirshfeld Surface Analysis of Acetoacetanilide Based Reaction Products [PDF]
Molecules, 2020 We report an unprecedented multicomponent reaction of acetoacetanilide with malononitrile leading to a structurally novel bicyclic product (9) in a high yield. The structure has been confirmed by X-ray crystallography and comparative Hirshfeld surface analysis of 5-cyano-2-hydroxy-2-methyl-N-phenyl-4-(yridine-4-yl)-6-(thiophen-2-yl)-3,4-dihydro-2H ...
Farid N. Naghiyev +9 more
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Crystal structure and Hirshfeld surface analysis of 3-cyanophenylboronic acid [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2018 In the title compound, C7H6BNO2, the mean plane of the –B(OH)2 group is twisted by 21.28 (6)° relative to the cyanophenyl ring mean plane. In the crystal, molecules are linked by O—H...O and O—H...N hydrogen bonds, forming chains propagating along the [101] direction.
A. Jaquelin Cárdenas-Valenzuela +5 more
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Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2020 The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 − (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O—H...O hydrogen bonds into chains running parallel to [100].
Nutcha Ponjan +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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Bis(mefloquinium) butanedioate ethanol monosolvate: crystal structure and Hirshfeld surface analysis [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2019 The asymmetric unit of the centrosymmetric title salt solvate, 2C17H17F6N2O+· C4H4O42−·CH3CH2OH, (systematic name: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium butanedioate ethanol monosolvate) comprises two independent cations, with almost superimposable conformations and each approximating the shape of the letterL, a ...
Jámes L. Wardell +2 more
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Transcript of Dissecting the Hirshfeld Surface
, 2023 The Hirshfeld surface was introduced by Spackman and Byrom in 1997, based on the Hirshfeld partitioning scheme for electronic contribution in molecular crystals. The Hirshfeld surface analysis and its fingerprint have become since then popular tools for visualization of intermolecular interactions and crystal packing.
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Predicting and Rationalizing Piezoelectricity in Racemic Bioorganic Molecular Crystals
Angewandte Chemie, EarlyView.Racemic molecular crystals, composed of equal mixtures of chiral enantiomeric components, are predicted to exhibit significant piezoelectric responses and favourable mechanical flexibility. This study identifies organic and bioorganic racemates as promising candidates for sustainable, lead‐free materials, enabling next‐generation applications in energy
Shubham Vishnoi, Sarah Guerin
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Crystal structure and Hirshfeld surface analysis of 2-aminopyridinium hydrogen phthalate [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2019 Aminopyridine and phthalic acid are well known synthons for supramolecular architectures for the synthesis of new materials for optical applications. The 2-aminopyridinium hydrogen phthalate title salt, C5H7N2 +·C8H5O4 −, crystallizes in the non-centrosymmetric space group P21.
V. Siva +3 more
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Angewandte Chemie, EarlyView.Anionic high‐spin iron(II) imido complexes are catalysts for the hydrogen isotope exchange (HIE) reaction with pyridine as the substrate. The alkali metal counter‐cation plays critical roles in activating the substrate and facilitating deuteration. These complexes catalyze site‐selective α‐, α,β,γ‐, and β,γ‐deuteration of pyridine, where the counter ...
Bin Feng +6 more
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