Crystal structure and chemistry of tricadmium digermanium tetra­arsenide, Cd₃Ge₂As₄

A cadmium germanium arsenide compound, Cd₃Ge₂As₄, was synthesized using a double-containment fused quartz ampoule method within a rocking furnace and a melt-quench technique. The crystal structure was determined from single-crystal X-ray diffraction, scanning and transmission electron microscopies, and selected area diffraction and confirmed with electron backscatter diffraction. The chemistry was verified with electron energy loss spectroscopy.

Crystal structure and Hirshfeld surface analysis of a new di­thio­glycoluril: 1,4-bis­(4-meth­oxy­phen­yl)-3a-methyl­tetra­hydro­imidazo[4,5-d]imidazole-2,5(1H,3H)-di­thione

In the title di­thio­glycoluril derivative, there is a difference in the torsion angles between the thio­imidazole moiety and the meth­oxy­phenyl groups on either side of the mol­ecule [C—N—C_ar—C_ar = 116.9 (2) and −86.1 (3)°]. The N—C—N bond angle on one side of the di­thio­glycoluril moiety is slightly smaller than the one on the opposite side [110.9 (2)° cf. 112.0 (2)°], probably as a result of the steric effect of the methyl group.

Crystal structure and Hirshfeld surface analysis of bis­(benzoato-κ²O,O′)[bis­(pyridin-2-yl-κN)amine]nickel(II)

The crystal structure of a new mononuclear Ni^II complex with bis­(pyridin-2-yl)amine (dpyam) and benzoate (benz) is reported.

Synthesis and structure of push–pull merocyanines based on barbituric and thio­barbituric acid

The synthesis and crystal structures of 1,3-diethyl-5-{(2E,4E)-6-[(E)-1,3,3-tri­methyl­indolin-2-yl­idene]hexa-2,4-dien-1-yl­idene}pyrimidine-2,4,6(1H,3H,5H)-trione or TMI, C₂₅H₂₉N₃O₃, and 1,3-diethyl-2-sulfanyl­idene-5-[2-(1,3,3-tri­methyl­indolin-2-yl­idene)ethyl­idene]di­hydro­pyrimidine-4,6(1H,5H)-dione or DTB, C₂₁H₂₅N₃O₂S, are described. These compounds contain the same indole derivative donor group and differ in their acceptor groups (in TMI it contains oxygen in the para position, and in DTB sulfur) and the length of the π-bridge.

Synthesis and crystal structure of 1,3-bis­(4-hy­droxy­phen­yl)-1H-imidazol-3-ium chloride

The title compound, 1,3-bis­(4-hy­droxy­phen­yl)-1H-imidazol-3-ium chloride (IOH·Cl) is a new imidazolium salt with a hy­droxy functionality.

The fumarate salts of the N-iso­propyl-N-methyl derivatives of DMT and psilocin

The crystal structures of the fumarate salts of the psychomimetics MiPT and 4-HO-MiPT are reported. The extended structure of both compounds feature two-dimensional networks of ions connected through N—H⋯O and O—H⋯O hydrogen bonds.

Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of 4-[(prop-2-en-1-yl­oxy)meth­yl]-3,6-bis­(pyridin-2-yl)pyridazine

The title compound consists of a 3,6-bis­(pyridin-2-yl)pyridazine unit linked to a 4-[(prop-2-en-1-yl­oxy)meth­yl] moiety. The pyridine-2-yl rings are rotated slightly out of the plane of the pyridazine ring. In the crystal, C—H⋯N hydrogen bonds and C—H⋯π inter­actions link the mol­ecules, forming deeply corrugated layers approximately parallel to the bc plane and stacked along the a-axis direction.

Crystal structure and magnetic properties of bis­[butyl­tris­(1H-pyrazol-1-yl)borato]iron(II)

The title compound, bis­[butyl­tris­(1H-pyrazol-1-yl)borato]iron(II), belongs to the class of neutral scorpionate complexes. The crystal structure at low temperature and the magnetic susceptibility measurement in the high-temperature region reveal the low-spin character of the iron(II) ion.

Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfan­yl]-1-[2-(tri­fluoro­meth­yl)phen­yl]-1H-tetra­zole

The title compound was synthesized from 2-(tri­fluoro­meth­yl)aniline by a multi-step reaction and is constructed from a pair of aromatic rings [2-(tri­fluoro­meth­yl)phenyl and tetra­zole], which are turned by 76.8 (1)° relative to each other because of significant steric hindrance of the tri­fluoro­methyl group at the ortho position of the benzene ring·In the crystal, very weak C—H⋯N and C—H⋯F hydrogen bonds and aromatic π–π stacking inter­actions link the mol­ecules into a three-dimensional network.

The first crystal structure of the pyrrolo­[1,2-c]oxazole ring system

The title compound is the first crystal structure of the pyrrolo­[1,2-c]oxazole ring system. In the crystal, weak C—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into [001] chains and π–π stacking inter­actions consolidate the structure.

Syntheses and crystal structures of 2-methyl-1,1,2,3,3-penta­phenyl-2-sila­propane and 2-methyl-1,1,3,3-tetra­phenyl-2-silapropan-2-ol

The structures of two sterically hindered silicon compounds feature inter­molecular C—H⋯π inter­actions in the solid state. The silapropan-2-ol compound also features an inter­molecular O—H⋯π inter­action.

Crystal structure of tetra­methyl­ammonium 1,1,7,7-tetra­cyano­hepta-2,4,6-trienide

In the crystal, C—H⋯N(nitrile) short contacts and stacking inter­actions combine to link the anions into layers parallel to the (01) plane and separated by columns of tetra­methyl­ammonium cations.

Absolute structure of (3aS,5S,7aS,7bS,9aR,10R,12aR,12bS)-7b-hy­droxy-4,4,7a,9a,12a-penta­methyl-10-[(2′R)-6-methyl­heptan-2-yl]-2,8,9-trioxo­octa­deca­hydro­benzo[d]indeno­[4,5-b]azepin-5-yl acetate from 62-year-old crystals

The structure of the title compound was determined using single crystals obtained more than 60 years ago at the Facultad de Química, Universidad de la República. The chemical structure of the compound, now confirmed by X-ray diffraction, was determined spectroscopically and was relevant in the determination of the structure of lanosterol and other triterpenoids in the early 50′s.

Crystal structure and Hirshfeld surface analysis of 4-(4-methyl­benz­yl)-6-phenyl­pyridazin-3(2H)-one

In the title compound, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional supra­molecular network.

Synthesis, characterization, crystal structure and supra­molecularity of ethyl (E)-2-cyano-3-(3-methyl­thio­phen-2-yl)acrylate and a new polymorph of ethyl (E)-2-cyano-3-(thio­phen-2-yl)acrylate

The synthesis, characterization and crystal structure of the title compounds are reported and the crystal supra­molecularity is discussed.

Crystal structure and Hirshfeld surface analysis of lapachol acetate 80 years after its first synthesis

A modified synthesis procedure allowed lapachol acetate (acetic acid 3-(3-methyl-but-2-en­yl)-1,4-dioxo-1,4-di­hydro- naphthalen-2-yl ester) to be obtained in high yield and its crystal structure is reported for the first time 80 years after its first synthesis. The lapachol acetate mol­ecular conformation is very similar to that of reported lapachol mol­ecules and other derivatives. The monoclinic P2₁/n crystal structure packs through weak inter­molecular π–π and C—H⋯O inter­actions as described by Hirshfeld surface analysis.

Crystal structure of a binuclear mixed-valence ytterbium complex containing a 2-anthracene-substituted phenoxide ligand

The crystal structure of a binuclear mixed-valence ytterbium complex containing bridging and terminal 2-anthracene-substituted phenoxide ligands is described. One of the bridging ligands shows a π-inter­action between an anthracene bond and the ytterbium(II) centre.

Crystal structure, Hirshfeld surface analysis and DFT studies of 5-bromo-1-{2-[2-(2-chloro­eth­oxy)eth­oxy]eth­yl}indoline-2,3-dione

The title compound consists of the 5-bromo­indoline-2,3-dione unit linked by a 1-{2-[2-(2 chloro­eth­oxy)eth­oxy]eth­yl} moiety. In the crystal, inter­molecular C—H_Brmind⋯O_Dio, C—H_Brmind⋯O_Ethy, C—H_Chlethy⋯O_Dio and C—H_Chlethy⋯O_Chlethy (Brmind = bromo­indoline, Dio = dione, Ethy = eth­oxy and Chlethy = chloro­eth­oxy) hydrogen bonds link the mol­ecules into a three-dimensional structure, enclosing (8), (12), (18) and (22) ring motifs. The π–π contacts between the five-membered dione rings may further stabilize the structure.

Crystal structure of (E)-3-(2-hy­droxy-4-methyl­phen­yl)-1-(2,4,6-tri­meth­oxy­phen­yl)prop-2-en-1-one

The title compound consists of a 2-hy­droxy-4-methyl­phenyl ring, a 2,4,6-tri­meth­oxy­phenyl ring and a prop-2-en-1-one connecting bridge. The overall conformations of the title compound are discussed and compared with those of related structures. In the crystal, mol­ecules are consolidated by O—H⋯O hydrogen bonds and weak C—H⋯O inter­actions.

Synthesis and crystal structure of tert-butyl 1-(2-iodo­benzo­yl)cyclo­pent-3-ene-1-carboxyl­ate

The cyclo­pent-3-ene ring has an envelope conformation with the tertiary C atom as the flap atom.

New refinement of the crystal structure of Zn(NH₃)₂Cl₂ at 100 K

The crystal structure of Zn(NH₃)₂Cl₂ was redetermined at low temperature, revealing the positions of the hydrogen atoms.

Synthesis and redetermination of the crystal structure of salicyl­aldehyde N(4)-morpholino­thio­semi­carbazone

In the crystalline state, salicyl­aldehyde N(4)-morpholino­thio­semicarbazone forms sheets parallel to (002) and consisting of two parallel chains running in the a-axis direction and formed by N—H⋯O and C—H⋯O hydrogen bonds.

The synthesis and crystal structure of bis­[3,3-di­ethyl-1-(phenyl­imino-κN)thio­urea-κS]silver hexa­fluorido­phosphate

The distorted title square-planar silver(I) complex was obtained in very good yield after gentle mixing of solutions of the N,N-di­ethyl­phenyl­azo­thio­formamide (ATF) ligand with silver hexa­fluorido­phosphate in tetra­hydro­furan. In the crystal, one sulfur atom from an ATF ligand of a neighboring complex coordinates to the silver atom, with a bond distance of 2.9884 (14) Å. This creates a polymeric zigzag chain propagating along the c-axis direction.