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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

August 2024 issue

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Cover illustration: The synthesis, crystal structure and magnetic properties are reported for an erbium(III) ox­am­ate com­plex which can be considered a novel spin qubit candidate. See Araujo Junior, Oliveira, Pinheiro, Pedroso, Nunes, Almeida, Knobel, Julve & Pereira [Acta Cryst. (2024), C80, 349–356]. (Part of the collection Crystallography in Latin America: a vibrant community)

best practice series


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A catalog of techniques, tips, tricks, and encouragement for growing crystals suitable for X-ray crystallography.

crystallography in latin america



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The synthesis, crystal structure and magnetic properties are reported for an erbium(III) ox­am­ate com­plex which can be considered a novel spin qubit candidate.

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An approach to form Sn—C bonds based on Barbier-type reactions assisted by sonochemical activation of the Mg surface is an easy and successful option to yield organotin mono­nuclear heterocyclic com­pounds when a xanthenyl moiety is used.

research papers


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The structures of three 1:1 cocrystal forms of etoricoxib (ETR) with benzoic acid, 4-fluoro­benzoic acid and 4-nitro­benzoic acid were characterized by X-ray diffraction (single crystal and powder) and thermal differential scanning calorimetry–thermogravimetry techniques. Due to the influence of the different acids, ETR shows different conformations.

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3-[(Benzo-1,3-dioxol-5-yl)amino]-4-meth­oxy­cyclo­but-3-ene-1,2-dione forms concomitant polymorphs, namely, block-shaped crystals of a monoclinic form I (space group P21/c, Z = 8, Z′ = 2) and needle-shaped crystals of a triclinic form II (space group P[\overline{1}], Z = 4, Z′ = 2), the latter of which exhibits twinning by pseudomerohedry.

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Several manganese com­plexes of the type [MnCp(PPh3)(CO)2] containing a cyclo­penta­dienyl (Cp) ligand with one to five SMe substituents were prepared and studied by X-ray crystallography. In these structures, a few S⋯S and/or S⋯Br inter­actions occur, and these are sometimes of significant importance for the arrangement of the mol­ecules in the crystal.

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In a new polymeric cobalt(III) coordination com­plex containing Schiff base and bridging thiocyanate ligands, the CoIII ion adopts a distorted octa­hedral shape where the metal ion is attached to two thio­cyanate ligands in the axial positions and two Schiff base ligands in the equatorial plane. Inter­molecular π–π, C—H⋯π and hydrogen-bond inter­actions are operative in the crystal packing.

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trans-Penta­fluoro­germanate di­hy­dro­gen fluoride represents the first quarternary phase in the system H–Na–Ge–F, and the third Na–Ge–F phase after the X-ray structure analyses of Na2GeF6 and CsNaGeF6. The crystal structure of trans-penta­fluoro­germanate di­hy­dro­gen fluoride consists of chains of [GeF6] octa­hedra and chains of penta­gonal bipyramidal [NaF7] polyhedra. The Raman and IR spectra show the expected vibrational modes.

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The absolute configuration of Isororidin A, isolated from the fungus Myrothesium verrucaria, has been determined by X-ray crystallography.

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A new manganese-based halide was synthesized using methyl­diphenyl­phosphine oxide (MDPPO) and MnCl2, where [Mn(MDPPO)4(H2O)2]2+ served as the cation and [MnCl4]2− as the anion, demonstrating efficient red-light emission. Both spectroscopic characterization and theoretical calculations were conducted to elucidate the photoluminescence mechanism.

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One of the relatively weak inter­molecular inter­actions is the CH⋯NC hydrogen-bonding inter­action of multiple cyanide groups in pyridinium-functionalized building blocks. This provides an opportunity to design ionic hydrogen-bonded organic frameworks (iHOFs) triggered by template counter-ions with hierarchical self-assembly.

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The com­pound monascin was extracted from Monascus purpureus-fermented rice and a novel solid form has been successfully crystallized and characterized using single-crystal X-ray diffraction.

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The structures of two cocrystals were determined, i.e. thio­urea with pyrazine N-oxide and phenazine. In the crystal structures, both mol­ecular components are linked by N—H⋯N hydrogen bonds. Moreover, inter­actions of the N—H⋯S type are observed between thio­urea mol­ecules creating synthons. Furthermore, bifurcated hydrogen bonds between the thio­urea mol­ecule and azine derivatives play a significant role in both structures. This emerging motif was thoroughly examined using quantum chemistry methods.

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The crystal structures of ruxolitinib and its dihydrate and phos­phate are described in detail and com­pared through the analysis of both Hirshfeld surfaces and fingerprint plots.

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An interesting collection of previously published articles features Coordination polymers, with an introduction by Len Barbour.

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