Foreword to the special virtual issue in tribute to Jerry P. Jasinski

The life and career of Jerry P. Jasinski are celebrated in a virtual special issue.

Pitfalls of a structure determination: The structure of closo-9-[4-(di­benzyl­amino)­phen­yl]-1,2-dicarb­adodeca­borane(12)

The title amino-carborane {systematic name: closo-9-[4-(di­benzyl­amino)­phen­yl]-1,2-dicarbadodeca­borane(12)}, C₂₂H₂₉B₁₀N, crystallized with two mol­ecules in the asymmetric unit which are closely related by pseudo-translation symmetry. With the correct unit-cell setting, the structure could be solved and refined without any problems and the final result is a non-disordered structure where all atoms could be localized successfully.

A new (monohydrate) form of 3,5-di­carb­oxy­anilinium nitrate: crystal structure and Hirshfeld surface analysis

The title compound crystallizes in the same space group (P2₁/c) as the previously reported dihydrate form, but with two formula units per asymmetric unit instead of one. In the crystal, the components are linked into a three-dimensional network by classical inter­molecular O—H⋯O and N—H⋯O hydrogen bonds and π–π stacking inter­actions.

Crystal structure and Hirshfeld surface analysis of di­chlorido­tetra­kis­(4-methyl-1H-pyrazole-κN²)nickel(II) aceto­nitrile disolvate

The synthesis and crystal structure of the title mononuclear pyrazole-based complex, [Ni(C₄H₆N₂)₄Cl₂]·2CH₃CN, are reported along with the results of a Hirshfeld surface analysis.

Crystal structure of 2-(2,2,6,6-tetra­methyl­piperidin-4-yl)-6-[(2,2,6,6-tetra­methyl­piperidin-4-yl)amino]-1H-benz[de]iso­quinoline-1,3(2H)-dione

The title compound comprises a 4-amino-1,8-naphthalimide core with a 2,2,6,6-tetra­methyl-4-piperidinyl substituent bonded to each nitro­gen atom and features varying bond lengths as a result of resonance.

Synthesis, structure and Hirshfeld surface analysis of di­aqua­dinitratobis(4-nitro­aniline)copper(II)

In the crystal structure of the title compound, the copper(II) ions are monodentately coordinated by two neutral p-nitro­aniline mol­ecules through their amino nitro­gen atoms, two NO₃⁻ anions and two water mol­ecules.

Synthesis, crystal structure and DFT calculations of (2′,6′-di­fluoro-2,3′-bi­pyridine-κN²)[2,6-di­fluoro-3-(pyridin-2-yl)phenyl-κ²C¹,N³]methyl­platinum(II)

The title complex adopts a square-planar structure, consisting of a C,N bidentate anion, an N-coordinating neutral ligand and a methyl ligand. The emission of the title complex originates from a ligand-centered π–π* transition mixed with a metal-to-ligand charge-transfer transition.

Crystal structure of bis­{3-(3,5-di­chloro­phen­yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate

The charge-neutral title compound is a low-spin complex with a moderately distorted pseudo­octa­hedral coordination environment of the metal ion. As a result of the cone shape, the mol­ecules are stacked in one-dimensional columns that are bound by weak hydrogen bonds into layers, which, in turn, are arranged in a three-dimensional lattice bound by weak inter­layer C—H⋯Cl inter­actions.

Crystal structure of a heterotrimetallic 12-metallacrown-4 with 2-propyl­valerate anion bridges

The macrocyclic metallacrown complex DyNa(2-PV)₄[12-MC_Mn^III_Nshi-4](H₂O)₄·4DMF, where MC is metallacrown, shi³⁻ is salicyl­hydroximate, 2-PV is 2-propyl­valerate, and DMF is N,N-di­methyl­formamide, contains an [Mn^III—N—O] repeat unit. A Dy^III ion is captured on the convex side of the central MC cavity, while an Na⁺ ion is captured on the concave side. Four 2-propyl­valerate anions bridge between each ring Mn^III ion and the central Dy^III ion.

Structural characterization and anti­mycobacterial evaluation of a benzimidazole analogue of the anti­tuberculosis clinical drug candidate TBA-7371

The crystal and mol­ecular structures of N-(2-fluoro­eth­yl)-1-[(6-meth­oxy-5-methyl­pyrimidin-4-yl)meth­yl]-1H-benzo[d]imidazole-4-carboxamide, a non-covalent inhibitor of the mycobacterial enzyme DprE1, are reported.

Crystal structure of cis(S),trans(O,N_bpy)-(2,2′-bipyridyl-κ²N,N′)bis­(di­methyl sulfoxide-κS)[phen­yl(pyridin-2-yl)methanone-κ²N,O]ruthenium(II) bis­(tri­fluoro­methane­sulfonate)

The mol­ecular and crystal structures of the title complex, cis(S),trans(O,N_bpy)-[Ru(bpy)(ppk)(dmso-S)₂](OTf)₂ (bpy = 2,2′-bi­pyridine, ppk = phenyl-2-pyridyl ketone, dmso = dimethyl sulfoxide, and OTf⁻ = tri­fluoro­methane­sulfonate), are reported. The Ru²⁺ ion has a distorted octa­hedral geometry with two bpy N atoms, the N and O atoms of ppk, and two S atoms of two cis dmso-S ligands.

Crystal structure of dibenzo[c,e]thiepine-5(7H)-thione

The title compound was prepared from dibenzo[c,e]oxepine-5(7H)-one and Lawesson's reagent in refluxing toluene. The structure is comprised of a network of C—H⋯S and C—H⋯π inter­actions. No π–π inter­actions between ring moieties were observed, most likely due to the lack of mol­ecular planarity.

Crystal structures of two new carbazole derivatives: ethyl 9-(benzene­sulfon­yl)-2-(4-fluoro-2-nitro­phen­yl)-6-meth­oxy-9H-carbazole-3-carboxyl­ate and 12-(benzene­sulfon­yl)-12H-quinolino­[4,3-b]carbazole

The crystal structures of two benzene­sulfonyl-carbazole derivatives are described and the inter­molecular contacts in the crystals analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.

[Li₆(C₂N₂H₈)_11.5][Fe₄Se₈]: the first lithium-containing chalcogenido­tetra­ferrate synthesized in solution

The hexa­lithium ethyl­enedi­amine octa­selenido tetra­ferrate was synthesized in solution, to be the first lithium-containing compound with chalcogenido tetra­ferrate cluster anions.

Crystal structure of a copper–mefenamate complex solvated with diglyme and water

In the copper–mefenamate complex, the asymmetric unit comprises a Cu^II cation coordinated to two mefenamate ligands solvated with a water mol­ecule and diglyme mol­ecule. The complex adopts a paddlewheel motif and is compared to structural analogues crystallized with di­methyl­formamide and dimethyl sulfoxide.

Synthesis and crystal structure of di-μ-methoxo-bis­(oxido{N′-[3-(oxido­imino)­butan-2-yl­idene]benzo­hydrazonato-κ³O,N,O′}vanadium(V))

The synthesis and X-ray structure of title dimeric oxidomethoxovanadium(V) complex are reported. Within the centrosymmetric edge-shared di­octa­hedral structure, each metal center is in a distorted octa­hedral NO₅ environment.

Structural characterization of three hydride-bridged sodium aluminate compounds

Thie structures of three hydride-bridged sodium aluminate compounds containing the utility amide N(SiMe₃)₂ are reported. One is a dihydride monomer and the others are both based on (AlHNaH)₂ eight-membered rings, one being a dihydride and one a trihydride.

Crystal structure of poly[tetra­kis­(4-methyl­anilin­ium) [octa-μ-chlorido-di­chlorido­tricadmium(II)]]: a two-dimensional organic–inorganic hybrid perovskite

The title compound consists of a layered {[Cd₃Cl₁₀]^4–}_∞ network with p-methyl­anilinium cations situated between the layers to which they are hydrogen bonded: it can be described as a two-dimensional organic–inorganic hybrid perovskite.

Crystal structure of anabolic steroid metabolite 4-chloro­androst-4-ene-3,17-dione

A metabolite of an anabolic steroid norchloro­testosterone acetate (NClTA) was successfully synthesized and characterized by ¹H NMR and ¹³C NMR spectroscopy and single-crystal X-ray diffraction. The position of the chlorine substituent and the absolute configuration of the mol­ecule were established.

Crystal structure and Hirshfeld surface analysis of di­chlorido­{2,2′-[oxybis(methyl­idene)]di­pyridine}­mercury(II)

The crystal structure of the title compound consists of discrete complexes with approximately square-pyramidal Hg²⁺ coordination. Offset face-to-face π–π stacking and other inter­molecular inter­actions were investigated with Hirshfeld surfaces and fingerprint plots.

Solvothermal synthesis and crystal structures of two new cadmium coordination polymers containing polynitrile ligands

Two new cadmium complexes both form two-dimensional coordination polymers in which polymitrile ligands act as bridges between pairs of metal centres, forming 24-membered rings.

Structural characterization of the az­oxy derivative of an anti­tubercular 8-nitro-1,3-benzo­thia­zin-4-one

The crystal and mol­ecular structures of the az­oxy derivative of the anti­tubercular agent 8-nitro-2-(piperidin-1-yl)-6-(tri­fluoro­meth­yl)-4H-benzo[e][1,3]thia­zin-4-one are reported.

BaY₁₆Si₄O₃₃ containing Ba(SiO₄)₄ orthosilicates

Single crystals of a new quaternary oxide, barium hexa­deca­yttrium tetra­silicon tritriacontaoxide, BaY₁₆Si₄O₃₃, were obtained from a melt-solidified sample prepared by heating a mixture of BaCO₃, Y₂O₃, and SiO₂ at 2073 K. The dielectric constant measured for polycrystalline ceramics of BaY₁₆Si₄O₃₃ sintered at 1953 K was 13 (298 K, 1 MHz), and the thermal expansion coefficient was 8.70 × 10 ⁻⁶ K⁻¹ (298–873 K), which are close to the values previously reported for Y₂O₃.

Crystal structure of poly[(μ₆-benzene-1,3,5-tri­carboxyl­ato)tris­(1-methyl­pyrrolidin-2-one)nitratodizinc(II)]

Two structurally different zinc(II) ions are present in the asymmetric unit of the title compound. The first exhibits a distorted tetra­hedral environment formed by the O atoms of the carboxyl­ate and nitrate anions, while the coordination environment of the second ion corresponds to a distorted octa­hedron formed by the O atoms of carboxyl­ate groups and the 1-methyl­pyrrolidin-2-one mol­ecules. The carboxyl­ate anions bind the binuclear zinc-containing building units into a three-dimensional polymeric coordination network.

Syntheses and crystal structures of three salts of sparfloxacin, one incorporating extended tapes of fused penta­gonal water assemblies

The syntheses and crystal structures of three organic salts of sparfloxacin are described. Crystals of the salt with 4-methyl­benzoate incorporate extended chains of fused water penta­gons, reminiscent of an exotic form of linear `ice' that forms of the Cu(110) surface at low temperature.

Crystal structure, Hirshfeld surface analysis and DFT calculations of ethyl 2-[4-(methyl­sulfan­yl)-1H-pyrazolo­[3,4-d]pyrimidin-1-yl]acetate

The asymmetric unit of the title compound contains two mol­ecules differing slightly in the rotational orientations of the methyl groups.

Crystal structures of aryl­sulfonyl­ation products of 2-alkyl-5-substituted-1H-benzimidazoles

In the reaction of 2,5-dimethyl-1H-benzimidazole and 2-n-butyl-5-chloro-1H-benzimidazole with substituted benzene­sulfochloride, the formation of two products was observed for two of the compounds reported, as a result of the tautomerism of benzimidazoles. The main differences between all the compounds reported pertains to the arrangement of the benzimidazole and aryl­sulfonyl fragments.

Crystallization, structural study and analysis of inter­molecular inter­actions of a 2-amino­benzoxazole–fumaric acid mol­ecular salt

A way to crystallize the 2-amino­benzoxazole–fumaric acid (1:1) co-crystal in the form of a mol­ecular salt was proposed. Its structure was analysed from topological (Hirshfeld surface analysis) and energetic approaches (analysis of the distribution of pairwise inter­action energies).

A 1:1 solvate structure of succino­nitrile and lithium thio­cyanate

Lithium thio­cyanate and succino­nitrile form a solvate structure namely, catena-poly[lithium-di-μ-thio­cyanato-lithium-di-m-butane­dinitrile].

Crystal structure of racemic 2-[(β-arabino­pyran­osyl)­sulfanyl]-4,6-di­phenylpyridine-3-carbo­nitrile. Corrigendum

Corrigendum to Acta Cryst. (2018), E74, 853–856.