Establishing electron diffraction in chemical crystallography

T Gruene, JJ Holstein, GH Clever… - Nature Reviews Chemistry, 2021 - nature.com
The emerging field of 3D electron diffraction (3D ED) opens new opportunities for structure
determination from sub-micrometre-sized crystals. Although the foundations of this …

Diberyllocene, a stable compound of Be (I) with a Be–Be bond

JT Boronski, AE Crumpton, LL Wales, S Aldridge - Science, 2023 - science.org
The complex diberyllocene, CpBeBeCp (Cp, cyclopentadienyl anion), has been the subject
of numerous chemical investigations over the past five decades yet has eluded experimental …

X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review

ML Davidson, S Grabowsky… - … Section B: Structural …, 2022 - journals.iucr.org
The X-ray constrained wavefunction (XCW) procedure for obtaining an experimentally
reconstructed wavefunction from X-ray diffraction data is reviewed. The two-center …

[HTML][HTML] 1, 4, 9, 9-tetramethyloctahydro-4, 7-(epoxymethano) azulen-5 (1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and …

Y El Bakri, SK Mohamed, K Saravanan… - Journal of King Saud …, 2023 - Elsevier
In the present work, we describe the extraction of a natural product namely 1, 4, 9, 9-
tetramethyloctahydro-4, 7-(epoxymethano) azulen-5 (1H)-one, and its structure was …

[HTML][HTML] Self-assembly of new cobalt complexes based on [Co (SCN)4], synthesis, empirical, antioxidant activity, and quantum theory investigations

A Ferchichi, J Makhlouf, Y El Bakri, K Saravanan… - Scientific Reports, 2022 - nature.com
The cobalt (II) complexes have been synthesized from the reaction of the cationic entities (3,
4-dimethylaniline (1) and histamine (2)) with metallic salt CoCl2⋅ 6H2O and thiocyanate ion …

Hirshfeld Atom Refinement of Metal–Organic Complexes: Treatment of Hydrogen Atoms Bonded to Transition Metals

M Woińska, S Pawlędzio… - The Journal of …, 2023 - ACS Publications
Hydrogen positions in hydrides play a key role in hydrogen storage materials and high-
temperature superconductors. Our recently published study of five crystal structures of …

[HTML][HTML] Isolation, bonding and reactivity of a monomeric stibine oxide

JS Wenger, M Weng, GN George, TC Johnstone - Nature chemistry, 2023 - nature.com
In contrast to phosphine oxides and arsine oxides, which are common and exist as stable
monomeric species featuring the corresponding pnictoryl functional group (Pn= O/Pn+–O−; …

Exploration of isoxazole analogs: Synthesis, COX inhibition, anticancer screening, 3D multicellular tumor spheroids, and molecular modeling

M Hawash, S Abdallah, M Abudayyak… - European Journal of …, 2024 - Elsevier
In this study, a new series of Isoxazole-carboxamide derivatives were synthesized and
characterized via HRMS, 1 H-, 13 C APT-NMR, and MicroED. The findings revealed that …

Variation in pnictogen–oxygen bonding unlocks greatly enhanced Brønsted basicity for the monomeric stibine oxide

JS Wenger, A Getahun, TC Johnstone - Dalton Transactions, 2023 - pubs.rsc.org
Phosphine oxides and arsine oxides feature highly polarized pnictoryl groups (Pn+–O−/Pn=
O; Pn= P, As) and react as Brønsted bases through O-centered lone pairs. We recently …

Climbing Jacob's Ladder of structural refinement: Introduction of a localized molecular orbital-based embedding for accurate X-ray determinations of hydrogen atom …

EK Wieduwilt, G Macetti, A Genoni - The Journal of Physical …, 2020 - ACS Publications
The positions of hydrogen atoms in molecules are fundamental in many aspects of
chemistry. Nevertheless, most molecular structures are obtained from refinements of X-ray …