• Issue

    Acta Crystallographica Section C: Volume 81, Issue 6

    288-373
    June 2025

research papers

New ternary boride MgNiB4: structural and hydriding properties

  • Pages: 288-293
  • First Published: 06 May 2025
New ternary boride MgNiB4: structural and hydriding properties

The crystal structure of the new orthrhombic ternary boride MgNiB4 has been determined by the single-crystal method. The MgNiB4 structure type represents the structure family based on AlB2 and YCrB4.

Investigation into the third-order nonlinear optical properties of a three-dimensional cobalt(II) coordination polymer constructed from naphthalene-1,4-dicarboxylic acid and 4,4′-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine

  • Pages: 294-298
  • First Published: 08 May 2025
Investigation into the third-order nonlinear optical properties of a three-dimensional cobalt(II) coordination polymer constructed from naphthalene-1,4-dicarboxylic acid and 4,4′-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine

The title three-dimensional cobalt(II) coordination polymer features a three-dimensional architecture and exhibits a significant third-order nonlinear optical absorption effect.

Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands

  • Pages: 299-309
  • First Published: 12 May 2025
Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands

The rich redox chemistry of tetraoxolene ligands is harnessed to synthesize a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene and terminal tris[(pyridin-2-yl)methyl]amine ligands.

Open Access

Exploration of the structure and interactions of 4-(dimethylamino)-3-methylphenyl N-methylcarbamate (Aminocarb)

  • Pages: 310-318
  • First Published: 13 May 2025
Exploration of the structure and interactions of 4-(dimethylamino)-3-methylphenyl N-methylcarbamate (Aminocarb)

Aminocarb, a synthetic pesticide, was crystallized and characterized by single-crystal and powder X-ray diffraction. The structural stability and intermolecular interactions were investigated using differential scanning calorimetry (DSC) and density functional theory (DFT). The results show that the compound is chemically stable, and the two dominating interactions are electrostatic and dispersion energies.

Synthesis, crystal structure, Hirshfeld surface analysis and experimental and theoretical study of new azo compound methyl 2-{2-[(E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate

  • Pages: 319-337
  • First Published: 13 May 2025
Synthesis, crystal structure, Hirshfeld surface analysis and experimental and theoretical study of new azo compound methyl 2-{2-[(E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate

The crystal structure of the new azo compound methyl 2-{2-[(E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate was determined by X-ray diffraction at 173 K. The asymmetric unit is represented in its hydrazoic form. The determined structure has a naphthone and a hydrazinylidene group and adopts an E conformation with respect to the hydrazo group. Each molecule has an intramolecular N—H…O hydrogen bond in the crystal.

Open Access

Ca(BF4)2·xH2O redefined from powder diffraction as hydrogen-bonded Ca(H2O)4(BF4)2 ribbons

  • Pages: 338-341
  • First Published: 19 May 2025
Ca(BF4)2·xH2O redefined from powder diffraction as hydrogen-bonded Ca(H2O)4(BF4)2 ribbons

The crystal structure of Ca(BF4)2·xH2O has been solved ab initio and refined from laboratory powder diffraction data. The water molecules all belong to [CaO4F4] square antiprisms sharing F corners with [BF4] tetrahedra, forming a mono-dimensional structure of infinite ribbons interconnected by H…F and H…O hydrogen bonds.

NaAl(SO4)F2: a single-layer two-dimensional perovskite

  • Pages: 342-345
  • First Published: 26 May 2025
NaAl(SO4)F2: a single-layer two-dimensional perovskite

The crystal structure of a new 2D perovskite (n = 1), NaAl(SO4)F2, has been solved ab initio and refined from laboratory powder diffraction data.

Open Access

High-pressure crystal structure of n-hexylamine

  • Pages: 346-350
  • First Published: 26 May 2025
High-pressure crystal structure of n-hexylamine

The high-pressure crystal structure of n-hexylamine remains isostructural with its low-temperature phase. The compressibility of the N—H…N hydrogen bonds has been analyzed in relation to the shortest C—H…N and H…H intermolecular distances.

Topological structural diversification of zinc coordination polymers caused by the spacers of different dicarboxylates

  • Pages: 351-357
  • First Published: 26 May 2025
Topological structural diversification of zinc coordination polymers caused by the spacers of different dicarboxylates

Hydrothermal self-assembly between Zn(NO3)2·6H2O and trans-1,2-bis(pyridin-3-yl)ethylene with two similar dicarboxylic acids affords two different ZnII coordination polymers. These coordination polymers exhibit 3D and 2D networks with distinct topologies.

Synthesis and crystal structure of (E)-3-tert-butyl-N-[(2-nitrophenyl)methylidene]-1-phenyl-1H-pyrazol-5-amine: a coplanar Schiff base with enhanced π-stacking interactions

  • Pages: 365-373
  • First Published: 29 May 2025
Synthesis and crystal structure of (E)-3-tert-butyl-N-[(2-nitrophenyl)methylidene]-1-phenyl-1H-pyrazol-5-amine: a coplanar Schiff base with enhanced π-stacking interactions

The crystal structure of a coplanar Schiff base, synthesized via solventless maceration, was determined using X-ray diffraction and analyzed with Hirshfeld surface and QTAIM-C calculations to elucidate intermolecular interactions.