The cadmium oxidotellurates(IV) Cd₅(TeO₃)₄(NO₃)₂ and Cd₄Te₅O₁₄

The crystal structure of Cd₅(TeO₃)₄(NO₃)₂ exhibits a distinct layered arrangement, whereas Cd₄Te₅O₁₄ crystallizes with a framework structure.

Crystal structure and Hirshfeld surface analysis of bis­(benzoyl­acetonato)(ethanol)dioxidouranium(VI)

In the complex, the ligand binds to the metal through an oxygen atom. The geometry of the seven-coordinate U atom is penta­gonal bipyramidal, with the uranyl O atoms in apical positions.

Synthesis and structure of penta­kis­(2-aminopyridinium) nona­vanado(V)tellurate(VI)

In the title compound, the tellurium(VI) and vanadium(V) atoms are statistically disordered over two of the ten metal-atom sites in the unprotonated [TeV₉O₂₈]^5– heteropolyanion.

Crystal structures and circular dichroism of {2,2′-[(1S,2S)-1,2-di­phenyl­ethane-1,2-diylbis(nitrilophenyl­methanylyl­idene)]diphenolato}nickel(II) and its ethanol solvate

A chiral nickel(II) Schiff base complex derived from 2-hy­droxy­benzo­phenone and (1S,2S)-1,2-di­phenyl­ethyl­enedi­amine shows a λ conformation of the central di­amine chelate ring. The substituents on the C=N carbon atoms significantly affect the circular dichroism spectra.

Crystal structure of a solvated dinuclear Cu^II complex derived from 3,3,3′,3′-tetra­ethyl-1,1′-(furan-2,5-di­carbonyl)bis­(thiourea)

In the title compound, [Cu₂(L)₂]·2CH₂Cl₂, the Cu^II ions coordinate two (S,O)-chelating aroyl­thio­urea moieties of doubly deprotonated furan-2,5-di­carbonyl­bis­(N,N-di­ethyl­thio­urea) (H₂L) ligands. The coordination geometry of the metal centers is best described as a flat isosceles trapezoid with a cis arrangement of the donor atoms.

Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13

The crystal structure of a metabolite of the insecticide/acaricide etoxazole, designated R13 is presented along with a Hirshfeld surface analysis of inter­molecular inter­actions present in the crystal structure.

Crystal structure, Hirshfeld surface analysis, DFT and mol­ecular docking studies of ethyl 5-amino-2-bromo­isonicotinate

Theoretical and experimental structural studies of the title compound were undertaken using X-ray and DFT methods. The inter­actions present in the crystal were analyzed using Hirshfeld surface and MEP surface analysis. Docking studies with a covid-19 main protease (PDB ID: 6LU7) as the target receptor indicate that the synthesized compound may be a potential candidate for pharmaceutical applications.

Crystal structure of AlPCl₈

The crystal structure of aluminium phospho­rus chloride was determined and refined using single-crystal X-ray diffraction data. The compound crystallizes in the ortho­rhom­bic space group Pbcm with the asymmetric unit comprises one Al atom, one P atom, and five Cl atoms. The structure is characterized by isolated AlCl₄ and PCl₄ tetra­hedra, isostructural with FePCl₈ and GaPCl₈.

Crystal structures of two polymorphs for fac-bromido­tricarbon­yl[4-(4-meth­oxy­phen­yl)-2-(pyridin-2-yl)thia­zole-κ²N,N′]rhenium(I)

Crystallization of the title compound from CH₂Cl₂/n-pentane (1:5 v/v) at room temperature gave two polymorphs, which crystallize in monoclinic (P2₁/c; α form) and ortho­rhom­bic (Pna2₁; β form) space groups. The Re^I complex mol­ecules in either polymorph adopt a six-coordinate octa­hedral geometry with three facially-oriented carbonyl ligands, one bromido ligand, and two nitro­gen atoms from one chelating ligand ppt-OMe. In the crystal, both polymorph α and β form di-periodic sheet-like architectures supported by multiple hydrogen bonds.

Crystal structure of 1,10-phenanthrolinium violurate violuric acid penta­hydrate

The crystal structure of the co-crystal salt solvate 1,10-phenanthrolinium violurate violuric acid penta­hydrate features a tri-periodic hydrogen-bonded network with the violurate and violuric acid residues each assembled into tapes and the phenanthrolinium cations residing in channels.

Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-meth­oxy­phen­yl)picolinamide

The mol­ecular and crystal structure of N-(4-meth­oxy­phen­yl)picolinamide were studied and Hirshfeld surfaces and fingerprint plots were generated to investigate various inter­molecular inter­actions.

Intra- and inter­molecular C—H⋯F hydrogen bonds in the crystal structure of 1,2-bis­[2-(2,3,4,5-tetra­fluoro­phen­yl)ethyn­yl]benzene

The structure of the aryl ethynylene mol­ecule, 1,2-bis-(2,3,4,5-tetra­fluoro­phenyl­ethyn­yl) benzene includes two unique mol­ecules in the unit cell. Both feature intra­molecular sp²-C—H⋯F hydrogen bonds in addition to inter­molecular C—H⋯F hydrogen bonds.

Crystal structure of the 1:1 cocrystal 5,5′-(triaz-1-ene-1,3-di­yl)bis­(3-nitro-1H-1,2,4-triazole)–tri­ethylammonium nitrate

The tri­ethyl­ammonium nitrate cocrystal of 5,5′-(triaz-1-ene-1,3-di­yl)bis­(3-nitro-1H-1,2,4-triazole), obtained unintentionally from 3-amino-5-nitro-1,2,4-triazole (ANTA), exhibits extensive hydrogen bonding and modulation by pseudo-translation with Z* = 4.

Crystal structure, Hirshfeld surface, DFT and mol­ecular docking studies of 2-{4-[(E)-(4-acetylphen­yl)diazen­yl]phen­yl}-1-(5-bromo­thio­phen-2-yl)ethanone; a compound with bromine⋯oxygen-type contacts

The crystal structure of the title non-liquid crystal compound is consolidated by C—Br⋯O=C type contacts running continuously along the [001] direction.

Crystal structure and Hirshfeld surface analysis of (2,7-di­eth­oxy­naphthalene-1,8-di­yl)bis­[(4-bromophen­yl)methanone]

In the title compound, the two 4-bromo­benzoyl groups are attached in a non-coplanar fashion to the naphthalene ring system and are oriented in opposite directions.

Syntheses and crystal structures of the imides 4-(2-phenyl­eth­yl)- and 4-[2-(4-hy­droxy­phen­yl)eth­yl]-4-aza­tetra­cyclo­[5.3.2.0^2,6.0^8,10]dodec-11-ene-3,5-dione

The crystal structures of the title compounds feature C—H⋯π inter­actions as well as O—H⋯O and C—H⋯O hydrogen bonds.

Crystal structure of 1-(1-chloro­eth­yl)-6,7-dimeth­oxy-1,2,3,4-tetra­hydro­isoquinolinium chloride

The title compound crystallizes in the monoclinic P2₁/c (No. 14) space group. The asymmetric unit of the crystal contains one independent mol­ecule with an 1R, 11R configuration of chiral carbon atoms.

Variable temperature studies of tetra­pyridine­silver(I) hexa­fluoro­phosphate and tetra­pyridine­silver(I) hexa­fluoro­anti­monate

Structures of tetra­pyridine­silver(I) hexa­fluoro­phosphate and tetra­pyridine silver(I) hexa­fluoro­anti­monate are reported from data collected at 300 K and 100 K.

Crystal structures of six miscellaneous products arising from the oxidation of precursors R¹R²R³PEAuX (R = tert-butyl or iso­propyl; E = S or Se; X = Cl, Br or I)

Various compounds involving phosphane chalcogenides (or their derivatives) and gold have been characterized; their packing is analysed in terms of weak hydrogen bonds and halogen⋯chalcogen contacts.

Comprehensive structural study of lanthanide(III) chloride hydrates: [RECl₃·xH₂O (RE = La–Nd, Sm–Lu; x = 6, 7)]

This study presents a comprehensive crystallographic analysis of the lanthanide(III) chloride hydrates [RECl₃·xH₂O (RE = La–Nd, Sm–Lu; x = 6, 7)], offering new structural data for the series. The research highlights the influence of hydration levels and lanthanide contraction on the crystal structures, while identifying missing data for specific hydrates in existing structural databases.

Syntheses and crystal structures of (R,R)- and (S,S)-bis­(aceto­nitrile-κN)[N,N′-di­methyl-N,N′-bis­(pyridin-2-ylmeth­yl)cyclo­hexane-1,2-di­amine-κ⁴N]iron(II) bis­(hexa­fluoro­anti­monate)

The syntheses and crystal structures of two enanti­omeric non-heme iron catalysts based on N,N′-dimethyl-N,N′-bis­(pyridin-2-ylmeth­yl)cyclo­hexane-1,2-di­amine are described.

Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-1H-pyrazol-3-yl 4-nitro­benzene­sulfonate at 90 K

The synthesis, crystal structure, and a Hirshfeld surface analysis of 5-methyl-1H-pyrazol-3-yl 4-nitro­benzene­sulfonate (C₁₀H₉N₃O₅S), a bioactive compound with pharmacological potential are presented.