Electron crystallography and dedicated electron-diffraction instrumentation

Recent years have seen a flurry of research activity in the field of electron diffraction. The introduction of the electron diffractometer, designed to be fully dedicated to its task of providing the best data from electron-diffraction experiments, will be a crucial factor for the continued growth and success of this technology.

Syntheses and crystal structures of three salts of 1-(4-nitro­phenyl)­piperazine

The crystal structures and Hirshfeld surface analyses of three salts of 1-(4-nitro­phenyl)­piperazine with 2-chloro­benzoic acid, 2-bromo­benzoic acid and 2-iodo­benzoic acid are reported.

Crystal and mol­ecular structure of 4-fluoro-1H-pyrazole at 150 K

Two crystallographically unique 4-fluoro-1H-pyrazole moieties linked by an N—H⋯N hydrogen bond are found in the asymmetric unit. Unlike the trimeric supra­molecular motifs found in the structures of the chloro and bromo analogues, 4-fluoro-1H-pyrazole forms one-dimensional chains by inter­molecular hydrogen bonding in the crystal.

Synthesis and crystal structure of a new copper(II) complex based on 5-ethyl-3-(pyridin-2-yl)-1,2,4-triazole

A new copper(II) coordination compound [Cu₂(L^Et)₂(OAc)₂(dmf)₂], where HL^Et = 3-(2-pyrid­yl)-5-ethyl-1,2,4-triazole, was synthesized and structurally characterized by single-crystal X-ray diffraction.

Crystal structure and Hirshfeld surface analysis of 2,2′-[(3,5-di-tert-butyl-4-hy­droxy­phen­yl)methanedi­yl]bis­(3-hy­droxy-5,5-di­methyl­cyclo­hex-2-en-1-one)

In the title compound, mol­ecules are linked together by O—H⋯O and C—H⋯O hydrogen bonds, forming zigzag chains that are parallel to the (001) plane and run along the b-axis direction. van der Waals inter­actions between these chains along the a and c axes maintain the mol­ecular packing.

Crystal structure of N-[3-(benzo[d]thia­zol-2-yl)-6-bromo-2H-chromen-2-yl­idene]-4-methyl­benzenamine

In the crystal structure of the title compound, the C=N—C angle is wide [125.28 (8)°]. The benzo­thia­zole and chromene ring systems are almost coplanar and lie parallel to (10); the toluene ring system is rotated by ca 40° out of the chromene plane.

Structural, Hirshfeld surface and three-dimensional inter­action-energy studies of 1,3,5-tri­ethyl 2-amino-3,5-di­cyano-4,6-bis­(4-fluoro­phen­yl)cyclo­hex-1-ene-1,3,5-tri­carboxyl­ate

The various inter­molecular inter­actions, such as N—H⋯O, C—H⋯N and C—H⋯O, were investigated using Hirshfeld surface analysis and the three-dimensional inter­action energies were calculated.

Syntheses, crystal structures and Hirshfeld surface analyses of four mol­ecular salts of amitriptynol

The syntheses and low-temperature crystal structures of four organic salts of amitriptynol, a common impurity in the anti-depressant drug amitriptyline, are described.

Crystal structures and Hirshfeld surface analyses of tetra­kis­(4,5-di­hydro­furan-2-yl)silane and tetra­kis­(4,5-di­hydro­furan-2-yl)germane

The crystal structures of a di­hydro­furylsilane and a di­hydro­furylgermane are reported. Hirshfeld surface analyses were performed to investigate the inter­molecular inter­actions.

Crystal structure of bis­[4-(all­yloxy)-N′-(but-2-en-1-yl­idene)benzohydrazidato]nickel(II)

In the title mononuclear nickel(II) complex, the nickel(II) atom is bis­chelated by a carbohydrazinate ligand bearing unsaturated alkyl chains.

Formation of Ba₃Nb_0.75Mn_2.25O₉-6H during thermo­chemical reduction of Ba₄NbMn₃O₁₂-12R

Nearly complete conversion to a Ba₃Nb_0.75Mn_2.25O₉-6H structure was observed following thermochemical reduction of the parent Ba₄NbMn₃O₁₂-12R material. The Ba₃Nb_0.75Mn_2.25O₉-6H structure represents a hexa­gonal perovskite that displays substitution of Mn onto Nb sites in order to satisfy the 3:1 Mn:Nb ratio within the 6H structural motif.

Crystal structure and Hirshfeld surface analysis of (5aS,8aR)-3,5a-di­methyl-8-methyl­idene-2-oxododeca­hydro­oxireno[2′,3′:6,7]naphtho­[1,2-b]furan-6-yl (Z)-2-methyl­but-2-enoate extracted from Ferula persica

In the crystal of the title compound, adjacent mol­ecules are connected by inter­molecular C—H⋯O hydrogen bonds, forming a three-dimensional network.

Crystal structure and Hirshfeld surface analysis of bis­(μ-4-tert-but­oxy-4-oxobut-2-en-2-olato)bis­[(4-tert-but­oxy-4-oxobut-2-en-2-olato)ethano­lzinc(II)]

The crystal structure of bis­(μ-4-tert-but­oxy-4-oxobut-2-en-2-olato)bis­[(4-tert-but­oxy-4-oxobut-2-en-2-olato)ethano­lzinc(II)] is reported and discussed.

Synthesis, crystal structure and thermal decomposition pathway of bis­(iso­seleno­cyanato-κN)tetra­kis­(pyridine-κN)manganese(II)

In the crystal structure of the title compound, discrete complexes are observed, in which the Ni cations are octa­hedrally coordinated by two terminal N-bonded seleno­cyanate anions and four pyridine coligands. Weak C—H⋯Se inter­actions occur in the extended structure.

Structure of racemic duloxetine hydro­chloride

The structure of the hydro­chloride salt of the anti-depressant drug duloxetine in its racemic form shows differences in the side chain conformation and mol­ecular packing compared to its chirally pure crystal form. A Cambridge Database search of anti-depressant structures shows a high correlation between the side-chain conformation and the packing of mol­ecules, a feature of inter­est from a crystal engineering perspective.

Crystal structure and Hirshfeld surface analysis of 1,6-di­amino-2-oxo-4-(thio­phen-2-yl)-1,2-di­hydro­pyridine-3,5-dicarbo­nitrile

In the crystal, mol­ecules are linked by inter­molecular N—H⋯O and N—H⋯N hydrogen bonds into ribbons parallel to (022) along the a axis. These ribbons are connected by N—H⋯O, N—H⋯N hydrogen bonds and van der Waals inter­actions.

Crystal structure and Hirshfeld surface analysis of N-[2-(5-methyl­furan-2-yl)phen­yl]-3-nitro-N-[(3-nitro­phen­yl)sulfon­yl]benzene­sulfonamide

In the crystal, C—H⋯O hydrogen bonds link adjacent mol­ecules in the three-dimensional network, while π–π stacking inter­actions, with centroid–centroid distances of 3.8745 (9) Å, propagate into chains parallel to the a axis.

Crystal structure of 3-(benzo[d]thia­zol-2-yl)-6-methyl-2H-chromen-2-one

The title mol­ecule is almost planar, with an intra­molecular S⋯O=C contact. The packing is a layer structure with dimeric units connected by a C—H⋯O=C hydrogen bond.

Synthesis and crystal structure of catena-poly[[[aqua­{2-[(E)-(1-cyano-2-imino-2-meth­oxy­ethyl­idene)hydrazin­yl]benzene­sulfonato}­sodium]-di-μ-aqua] dihydrate]

In the crystal struture of the title compound, Na⁺ cations form a chain parallel to [010] through bonding to common water mol­ecules.

Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-fluoro­phen­yl)-N-iso­propyl-2-(methyl­sulfon­yl)acetamide

In the title compound, which is related to the herbicide flufenacet, the amide group and fluoro­benzene ring are almost perpendicular. A short O⋯π contact is observed in the crystal.

Crystal structure and Hirshfeld analysis of trans-di­iodido­bis­[(methyl­sulfan­yl)benzene-κS]platinum(II)

The title complex represents a further example of a square-planar Pt^II–di­thio­ether complex. It crystallizes in the monoclinic space group P2₁/c. Additional Hirshfeld analyses indicate a C—H⋯π inter­action along the [010] axis to be the most important packing factor.