Rebuttal to the article Pathological crystal structures

Rebuttal to a section of the Acta Crystallographica Section C article by Raymond and Girolami on our Journal of the American Chemical Society and Organometallics articles focusing on the reaction of [(Cp*Rh)₃(μ-OH)₃]⁺ with 1-methyl­thymine at pH 10 to synthesize [Rh^I(η¹-N³-1-MT)₂]₂[(Cp*Rh)₂(μ-OH)₃]₃OH.

Response to the rebuttal of the article Pathological crystal structures

Response to a rebuttal [Chen et al. (2024). Acta Cryst. C80, me6253] concerning a section of an article in Acta Crystallographica Section C [Raymond & Girolami (2023). Acta Cryst. C79, 445–455].

Data collection is your last experiment

Exciting developments are unfolding in the realm of chemical crystallography, especially with the profound impact of electron diffraction and the remarkable progress it has witnessed in recent years.

TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic mol­ecules

With the currently avalaible 3D ED data it is possible to observe details of electrostatic potential deformations due to chemical bonding in organic crystals. The deformation signal is strong enough to see the benefits of using a more accurate potential model (TAAM) in achieving a better fit of the model to the experimental data.

Crystal structure elucidation of a geminal and vicinal bis­(tri­fluoro­methane­sulfonate) ester

The crystal structures of methyl­ene and ethyl­ene bis­(tri­fluoro­methane­sulfonate) are reported, which represent the first crystallographic characterization of a geminal and vicinal bis­(tri­fluoro­methane­sulfonate) ester.

Inter­facial behaviour of short-chain fluoro­carbon surfactants at the n-hexa­ne/water inter­face: a molecular dynamics study

Mol­ecular dynamics techniques have been employed to model the behaviour of potassium perfluoro­butyl­sulfonate (PFBS) at the n-hexa­ne/water inter­face, aiming to investigate the efficacy of short-chain fluoro­carbon surfactants in enhancing oil recovery.

The crystal structure of the ammonium salt of 2-amino­malonic acid

2-Amino­malonic acid is particularly inter­esting for the synthesis of peptides and amino acids due to its two carboxyl groups. The crystal structure reported here is the first single-crystal X-ray diffraction measurement of this com­pound or one of its salts.

Preferential crystallization of (±)-pinenyllithium·TMEDA

β-Pinene is remarkably more reactive toward butyl­lithium·TMEDA than α-pinene, rapidly yielding the allyl­lithium·TMEDA complex, which preferentially crystallizes in the racemic form even from 92% ee solutions. Pinenyllithium·TMEDA is monomeric, with structural features that avoid both the Li–[(all­yl)–Li]_n– and Li–[π–Li]_n–π– modes of aggregation common to allyl­lithiums.

Synthesis and structural investigation of salts of 2-amino-3-methyl­pyridine with carb­oxy­lic acid derivatives: an experimental and theoretical study

Two salts of 2-amino-3-methyl­pyridine with fumaric and 5-chlorosalicylic acid were prepared and analysed by Hirshfeld surface and frontier mol­ecular orbital analysis. An in-silico ADME study predicts that both salts will exhibit good pharmacokinetic properties and druglikeness.

Formation of extended polyiodides at large cation templates

Analysis of the structures of [Pd₂I₂([18]aneN₂S₄)](I)₂·(I₂)₅ and [H₂([2.2.2]cryptand)](I₃)(I)(I₂)_2.5·CH₂Cl₂ identify some of the factors responsible for the structural features of extended polyiodides.

Synthesis and structural characterizations of three carbon­yl(α-di­imine)­hydrido(tri­phenyl­phos­phine)ruthenium(II) com­plexes with derivatives of 1,10-phenanthroline

This research focuses on the synthesis and structural characterization of three new Ru^II polypyridyl com­plexes containing α-di­imine ligands with one PF₆⁻ counter-ion. The investigation employs a combination of spectroscopic and X-ray diffraction methods to characterize the com­plexes.

Conformational disorder in the crystal structure of methyl 2-acetamido-2-de­oxy-β-D-gluco­pyranosyl-(1→4)–2-acetamido-2-de­oxy-β-D-gluco­pyran­oside (methyl β-chitobioside) methanol monosolvate

The crystal structure of methyl 2-acetamido-2-de­oxy-β-D-gluco­pyranosyl-(1→4)-2-acetamido-2-de­oxy-β-D-gluco­pyran­oside (methyl β-chitobioside) was determined and compared to those of several structurally-related mono- and disaccharides. Conformational disorder was observed in the exocyclic –CH₂OH side chain on one of the two βGlcNAc residues, which was modelled as a two-state exchange between equally abundant gg and gt conformers.