Synthesis and crystal structures of 5,17-di­bromo-26,28-dihy­droxy-25,27-dipropynyloxycalix[4]arene, 5,17-di­bromo-26,28-diprop­oxy-25,27-dipropynyloxycalix[4]arene and 25,27-bis­(2-azido­eth­oxy)-5,17-di­bromo-26,28-di­hydroxy­calix[4]arene

The title compounds are two calix[4]arenes with a pinched cone conformation and one with a 1,3-alternate conformation.

Crystal structure characterization, Hirshfeld surface analysis, and DFT calculation studies of 1-(6-amino-5-nitro­naphthalen-2-yl)ethanone

The title compound, C₁₂H₁₀N₂O₃, was obtained by the de­acetyl­ation reaction of 1-(6-amino-5-nitro­naphthalen-2-yl)ethanone in a concentrated sulfuric acid methanol solution. The mol­ecule comprises a naphthalene ring system bearing an acetyl, amino and nitro groups. In the crystal, the mol­ecules are assembled into a two-dimensional network by N⋯H/H⋯N and O⋯H/H⋯O hydrogen-bonding inter­actions. n–π and π–π stacking inter­actions are the dominant inter­actions in the three-dimensional crystal packing.

Crystal structure of bis­{2-[5-(3,4,5-tri­meth­oxyphenyl)-4H-1,2,4-triazol-3-yl]pyridine}palladium(II) bis­(tri­fluoro­acetate) tri­fluoro­acetic acid disolvate

In the Pd^II complex, two substituted 3-(pyridin-2-yl)-1,2,4-triazole ligands in the neutral form coordinate to the metal atom through the pyridine-N and triazole-N atoms in a trans-configuration.

Crystal structure and Hirshfeld surface analysis of (Z)-4-oxo-4-{phen­yl[(thio­phen-2-yl)meth­yl]amino}­but-2-enoic acid

In the crystal, mol­ecules are connected by C—H⋯O hydrogen bonds, forming C(8) chains running along the a-axis direction. Cohesion of the packing is provided by weak van der Waals inter­actions between the chains.

Bis(2-chloro-N,N-di­methyl­ethan-1-aminium) tetra­chlorido­cobaltate(II) and tetra­chlorido­zincate(II)

The competition between gauche and anti conformations in 2-chloro­ethyl- or 3-chloro­propyldi­methyl­ammonium cations is investigated for the title tetra­chloro­metallate salts in which the alkyl chain is found to disordered with the gauche conformation dominant.

Synthesis, crystal structure and Hirshfeld surface analysis of (3Z)-4-[(4-amino-1,2,5-oxa­diazol-3-yl)amino]-3-bromo-1,1,1-tri­fluoro­but-3-en-2-one

In the crystal, mol­ecular pairs are connected by N—H⋯N hydrogen bonds, forming dimers with an (8) motif. The dimers are linked into layers parallel to the (10) plane by N—H⋯O hydrogen bonds. In addition, C—O⋯π and C—Br⋯π inter­actions connect the mol­ecules, forming a three-dimensional network.

High-resolution crystal structure of the double nitrate hydrate [La(NO₃)₆]₂[Ni(H₂O)₆]₃·6H₂O

Very large high-quality crystals of a new member of the family of double nitrates, namely, [La(NO₃)₆]₂[Ni(H₂O)₆]₃·6H₂O, were crystallized in large amounts. The structure was determined via single-crystal X-ray diffraction to high resolution. Extensive structural information, including hydrogen-bonding details, was obtained at the same time.

Structural characterization and comparative analysis of polymorphic forms of psilocin (4-hy­droxy-N,N-di­methyl­tryptamine)

This study presents two anhydrous polymorphic forms of psilocin, detailing their crystal structures and hydrogen-bonding differences, with Form II introducing a novel conformation and whole-mol­ecule disorder.

Crystal structure and Hirshfeld surface of a penta­amine­copper(II) complex with urea and chloride

The title multi-component crystal, [Cu(NH₃)₅]Cl₂·CO(NH₂)₂, was synthesized from a deep eutectic solvent to yield an unusual penta­amine­copper(II) complex. Hydrogen bonding takes place between chloride ions and both the penta­amine­copper ions and urea mol­ecules.

Crystal structure, Hirshfeld surface analysis, calculations of inter­molecular inter­action energies and energy frameworks and the DFT-optimized mol­ecular structure of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)meth­yl]-3-(prop-1-en-2-yl)-1H-benzimidazol-2-one

In the title mol­ecule, the benzimidazole entity is almost planar (r.m.s. deviation = 0.0262 Å), while the triazole ring is oriented almost perpendicular to the benzimidazole ring. In the crystal, bifurcated C—H⋯O hydrogen bonds link individual mol­ecules into layers extending parallel to the ac plane.

Mixed occupancy: the crystal structure of scheelite-type LiLu[MoO₄]₂

The crystal structure of LiLu[MoO₄]₂, which emerged as a by-product of the synthesis to obtain lithium derivatives of lutetium molybdate, adopts the scheelite type.

Synthesis, crystal structure and Hirshfeld surface analysis of 1-[3-(2-oxo-3-phenyl-1,2-di­hydro­quinoxalin-1-yl)prop­yl]-3-phenyl-1,2-di­hydro­quinoxalin-2-one

In the title compound, the di­hydro­quinoxaline units are both essentially planar and the dihedral angle between their mean planes is 64.82 (2)°. In the crystal, C—H⋯O hydrogen bonds form chains along the b-axis direction which are joined by π-stacking and C—H⋯π(ring) inter­actions into the full three-dimensional network structure.

Crystal structure and Hirshfeld surface analysis of 3,3′-[ethane-1,2-diylbis(­oxy)]bis­(5,5-di­methyl­cyclo­hex-2-en-1-one) including an unknown solvate

In the crystal, the mol­ecules are connected into dimers by C—H⋯O hydrogen bonds with (8) ring motifs, forming zigzag ribbons along the b-axis direction.

Crystal structure of a three-coordinate lithium complex with monodentate phenyl­oxazoline and hexa­methyl­disilyl­amide ligands

The reaction between lithium hexa­methyl­disilazane, [Li{N(Si(CH₃)₃)₂}] (LiHMDS), with 4,4-dimethyl-2-phenyl-2-oxazoline (Phox) in hexane produced the title complex [Li{N(Si(CH₃)₃)₂}(Phox)₂]. The mol­ecule, which crystallizes in the C2/c space group, lies on a twofold rotation axis and the lithium cation adopts a trigonal–planar coordination environment by the coordination, through nitro­gen atoms, of one unit of hexa­methyl­disilazane and two units of Phox, both ligands in a monodentate mode.

Tri­fluoro­methane­sulfonate salt of 5,10,15,20-tetra­kis­(1-benzyl­pyridin-1-ium-4-yl)-21H,23H-porphyrin and its Ca^II complex

The synthesis and crystallization of a tri­fluoro­methane­sulfonate salt of 5,10,15,20-tetra­kis­(1-benzyl­pyridin-1-ium-4-yl)-21H,23H-porphyrin, C₆₈H₅₄N₈⁴⁺·4CF₃O₃S·4H₂O, 1·OTf, are reported. The asymmetric unit contains half a porphyrin mol­ecule, two tri­fluoro­methane­sulfonate anions and two water mol­ecules of crystallization. The macrocycle of tetra­pyrrole moieties is planar and unexpectedly it has coordinated Ca^II ions in occupational disorder. This Ca^II ion has only 10% occupancy (C₇₂H_61.80Ca_0.10F₁₂N₈O₁₆S₄).

Synthesis and crystal structures of three organoplatinum(II) complexes bearing natural aryl­olefin and quinoline derivatives

The synthesis and crystal structures of three organoplatinum(II) complexes bearing natural aryl­olefin and quinoline derivatives are reported.

Synthesis, crystal structure and properties of poly[di-μ₃-chlorido-di-μ₂-chlorido-bis­[4-methyl-N-(pyridin-2-yl­methyl­idene)aniline]dicadmium(II)]

The bidentate N,N′-chelating Schiff base ligand L and cadmium(II) chloride create a self-assembled polymeric chain structure [Cd₂Cl₄(L)]_n comprising a defect cubane-like motif.

Crystal structure of 4,4′-(disulfanedi­yl)dipyridinium chloride triiodide

4,4′-Disulfanediyldipyridinium chloride triiodide (1) was synthesized. The structural characterization of 1 by SC-XRD analysis was supported by elemental analysis, FT–IR, and FT–Raman spectroscopic measurements.

Synthesis and crystal structure of 2,9-di­amino-5,6,11,12-tetra­hydro­dibenzo[a,e]cyclo­octene

Successful separation of cis- and trans-di­amino­dibenzo­cyclo­octane (DADBCO) allows the crystal structure solution of cis-DADBCO.

Crystal structure of (6,9-di­acetyl-5,10,15,20-tetra­phenyl­secochlorinato)nickel(II)

The structure of the title secochlorin nickel complex features two crystallographically independent mol­ecules related by pseudo-A lattice centering. Both feature a noticeable in-plane deformation in the A_1g mode and prominent out-of-plane deformation in the B_1u (ruffling) mode.

Crystal structure and Hirshfeld surface analysis of di­methyl 2-oxo-4-(pyridin-2-yl)-6-(thio­phen-2-yl)cyclo­hex-3-ene-1,3-di­carboxyl­ate

In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming a three-dimensional network. In addition, C—H⋯π inter­actions connect the mol­ecules by forming layers parallel to the (010) plane.

Ethyl 2-[(2-oxo-2H-chromen-6-yl)­oxy]acetate

Ethyl 2-[(2-oxo-2H-chromen-6-yl)­oxy]acetate, a coumarin derivative, crystallizes in sheets, within which mol­ecules are held by weak C—H⋯O hydrogen-bonding inter­actions and between which mol­ecules inter­act by π–π stacking and additional C—H⋯O weak hydrogen bonds between ethyl acet­oxy groups.

Crystal structure of 1-(1,3-benzo­thia­zol-2-yl)-3-(4-bromo­benzo­yl)thio­urea

A thio­urea derivative with two dissimilar functional groups was prepared and characterized. In the crystal, pairs of adjacent mol­ecules inter­act via inter­molecular hydrogen bonds of type C—H⋯N, C—H⋯S and N—H⋯S, resulting in mol­ecular layers parallel to the ac plane.

Synthesis and structural characterization of a hydrated sodium–caesium tetra­cosa­tungstate(VI), Na₅Cs₁₉[W₂₄O₈₄]·21H₂O

The isopolytungstate(VI) [W₂₄O₈₄]^24– anion in the hydrated mixed-alkali isopolytungstate exhibits mol­ecular C_3i symmetry.

Structural characterization of the supra­molecular complex between a tetra­quinoxaline-based cavitand and benzo­nitrile

The 2:1 supra­molecular complex between a tetra­quinoxaline-based cavitand and benzo­nitrile as a guest has been studied through X-ray diffraction analysis. One of the benzo­nitrile mol­ecules in engulfed inside the macrocycle.

Synthesis, crystal structure and thermal properties of a new polymorphic modification of diiso­thio­cyanato­tetra­kis­(4-methyl­pyridine)cobalt(II)

The crystal structure of title compound consists of discrete complexes in which the Co^II cations are octa­hedrally coordinated to two terminally N-bonded thio­cyanate anions and four 4-methyl­pyridine coligands and represents a new polymorphic modification of Co(NCS)₂(4-methyl­pyridine)₄, which is already reported in the literature.

The crystal structures and Hirshfeld surface analysis of three new bromo-substituted 3-methyl-1-(phenyl­sulfon­yl)-1H-indole derivatives

The crystal structures of three new indole derivative are described. The supra­molecular relations in the system were assessed with a Hirshfeld surface analysis and calculation of the inter­action energies, which suggest a primary significance of π–π and C—H⋯π inter­actions involving the indole moieties.

Synthesis and crystal structure of the cluster (Et₄N)[(Tp*)MoFe₃S₃(μ₃-NSiMe₃)(N₃)₃]

This type of heterometallic and heteroleptic single cubane cluster represents a typical example within the Mo–Fe–S cluster family, which may be a good reference for understanding the structure and function of the nitro­genase FeMo cofactor.