• Issue

    Acta Crystallographica Section C: Volume 81, Issue 3

    114-180
    March 2025

editorial

Foreword to the special issue Crystallography in Latin America: a vibrant community

  • Pages: 114-115
  • First Published: 24 February 2025
Foreword to the special issue Crystallography in Latin America: a vibrant community

This collection highlights the diversity and quality of research conducted by Latin American scientists, and emphasizes the interdisciplinary nature of crystallography, highlighting its connections with other research fields and presenting innovative and thought-provoking studies.

research papers

Open Access

Fast event-based electron counting for small-molecule structure determination by MicroED

  • Pages: 116-130
  • First Published: 21 February 2025
Fast event-based electron counting for small-molecule structure determination by MicroED

Fast readout event-based electron counting (EBEC) is a promising detection strategy to determine accurate ab initio structures of beam-sensitive small molecules by MicroED. A fast EBEC approach enhances the dynamic range of MicroED data by limiting the likelihood of coincidence loss (CL) – the undercounting of electrons due to their spatially and temporally unresolved arrival on a direct electron detector. As implemented by new counting detectors, fast EBEC allows structure-worthy data sets to be captured from individual small-molecule crystals in under a minute.

Magnesium and potassium scorpionate complexes based on dihydrobis(pyrazolyl)borate

  • Pages: 131-139
  • First Published: 06 February 2025
Magnesium and potassium scorpionate complexes based on dihydrobis(pyrazolyl)borate

Analysis of the crystal structure of [dihydrobis(pyrazol-1-yl)borato]tris(tetrahydrofuran)magnesium(II) tetrabenzylborate reveals a pronounced boat-shaped central Mg(N–N)2B moiety with a weak pseudo-axial B—H…Mg interaction. A novel counter-ion, [B(C7H7)4)], has been obtained by the reaction between KBH4 and (PhCH2)MgCl to produce a polymeric potassium tetrabenzylborate with predominant (η6-C6H5)…K and (η3-C6H5)…K interactions.

Two nonlinear optically responsive crown ether inclusion compounds based on a sulfonimide anion assembly

  • Pages: 140-145
  • First Published: 13 February 2025
Two nonlinear optically responsive crown ether inclusion compounds based on a sulfonimide anion assembly

Two novel benzylamine-based crown ether inclusion complexes have been synthesized and they exhibit nonlinear optical properties. Notably, [(C6H5–CH2–NH3)(18-crown-6)][TfNMs] [TfNMs = methylsulfonyl)(trifluoromethylsulfonyl)azanide] represents the first example of an 18-crown-6 complex with TfNMs as the counter-ion, enriching the family of crown ether inclusion complexes.

Open Access

Rb2Ca2Si2O7: a new alkali alkaline-earth silicate based on [Si2O7]6− anions

  • Pages: 146-155
  • First Published: 17 February 2025
Rb2Ca2Si2O7: a new alkali alkaline-earth silicate based on [Si2O7]6− anions

The crystal structure and thermal expansion of Rb2Ca2Si2O7 have been investigated from single-crystal diffraction data. The structural relationships with other pyrosilicates are discussed.

Synthesis, crystal structure elucidation, theoretical characterization and thermochemistry analysis of the potential anticancer drug BFS

  • Pages: 156-164
  • First Published: 19 February 2025
Synthesis, crystal structure elucidation, theoretical characterization and thermochemistry analysis of the potential anticancer drug BFS

A new crystal structure of the fluorine analogue of busulfan was obtained and analyzed using single-crystal X-ray diffraction and various computational methods. The crystal structure is stabilized by, among other factors, hydrogen bonds, as confirmed by density functional theory calculations.

Synthesis and crystal structure of a nickel(II) 2′-deoxy-6-thioguanosine nitrate complex

  • Pages: 165-169
  • First Published: 21 February 2025
Synthesis and crystal structure of a nickel(II) 2′-deoxy-6-thioguanosine nitrate complex

The cationic tris-complex [NiII(d-tG)3]2+ features bidentate N,S-chelating ligands in a distorted fac-S3N3 octahedral geometry with one Δ and two Λ isomers observed in the three independent cations, each with crystallographic threefold rotation symmetry.

Open Access

Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent

  • Pages: 170-180
  • First Published: 26 February 2025
Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent

The synthesis and characterization of six novel coumarin derivatives containing O and S atoms are described. Hirshfeld surface and energy framework analyses show that stacked π–π ring interactions occur for all the structures and various hydrogen-bond interactions link the stacks to form three-dimensional energy frameworks.