May 2021 issue
Structure solution for pseudo-merohedric twins having roughly equal individual volume fractions are described in detail via worked examples of varying complexity.
In the crystal structure, molecule pairs generate rings with (8) motifs by dimeric C—H⋯O hydrogen bonds. These pairs of molecules form molecular layers parallel to the (100) plane by C—H⋯π and C—Br⋯π interactions. Interlayer van der Waals interactions stabilize the molecular packing.
Three 2-substituted benzimidazole esters each exhibit different types of molecular disorder and different patterns of supramolecular assembly.
The crystal structures of two triclinic polymorphs of a new tetrakis-substituted pyrazine carboxylic acid, 3,3′,3′′,3′′′-[(pyrazine-2,3,5,6-tetrayltetrakis(methylene))tetrakis(sulfanediyl)]tetrapropionic acid, are reported, together with the crystal structures of two potassium-organic frameworks.
The asymmetric unit of the title complex contains one independent neutral complex molecule, which consists of one zinc(II) ion, one bidentate ligand, and two chlorido ligands. The ligand consists of two moieties: benzimidazole and aniline. The Zn(II) ion adopts a distorted tetrahedral coordination geometry. A Hirshfeld surface analysis was performed to quantify the intermolecular interactions and help understand the overall packing nature of the title compound.
The title charge-neutral complex shows a cis-arrangement of the thiocyanate anions, with a severely distorted coordination polyhedron. The one-dimensional supramolecular architecture of the lattice is formed by weak C⋯C/S/N interactions and weak C—H⋯O/C/S/N hydrogen bonds.
The crystal structure of lithium dipotassium citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.
In three amides, each containing a N-(benzo[d]thiazolyl) substituent, different combinations of N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonds and Br⋯Br interactions lead to supramolecular assemblies in one, two and three dimensions.
In the crystal of the title compound, the molecules form dimers with centrosymmetric (12) motifs linked by pairwise N—H⋯N hydrogen bonds and C—H⋯N contacts connect these dimers into double layers.
In the crystal structure of the title compound, intermolecular N—H⋯N and C—H⋯N hydrogen bonds between the molecules lead to sheets extending parallel to the (110) and (10) planes.
The solid-state structure of the synthetic psychedelic 5-MeO-DPT is reported in its freebase form and as its fumarate salt.
The cyclohexene ring of the tetrahydroisoquinoline unit is non-planar. The two 4-chlorophenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opposite side. An intramolecular O—H⋯O hydrogen bond fixes the rotational orientation of the acetyl group. In the crystal, N—H⋯O hydrogen bonds form chains of molecules extending along the c-axis direction. Inversion-related chains pack to form layers parallel to the bc plane.
The title molecule comprises a fused tricyclic system containing two five-membered rings (cyclopentane and tetrahydrofuran) and one six-membered ring (tetrahydropyridinone). In the crystal, molecules are linked by intermolecular C—H⋯O hydrogen bonds and C—H⋯π, C—Br⋯π and C⋯O interactions into double layers.
The title compound contains a ketenylidene bridge that caps a tri-gold cluster. This is the first reported tri-gold ketenylidene with atomic distances indicative of bonding interaction between the gold atoms.
The title compounds differ in the orientations of the phenyl (in 3a) or pyridyl (in 3b) groups. Classical hydrogen bonds involving the amino group lead to one- or two-dimensional packing patterns, respectively.
In the title salt, C20H42N42+·2ClO4−, the macrocyclic dication lies about an inversion center. In the crystal, the organic dication and perchlorate anions are linked through N—H⋯O, C—H⋯O and N—H⋯N hydrogen bonds, forming a three-dimensional network.
The title molecule adopts an L-shaped conformation with a straight alkyl group. In the crystal, N—H⋯O hydrogen bonds form inversion dimers, which are connected into chains extending along the b-axis direction.
The asymmetric unit of the title compound contains one molecule and the molecule adopts a Z configuration about the C=C bond. The crystal structure features C—H⋯O and C—H⋯N hydrogen bonds together with C—H⋯π contacts and π–π stacking interactions. The crystal packing was further investigated by Hirshfeld surface analysis and the included surface areas from the title compound and an isomeric form were also investigated.
In the title complex, [Cu(C22H44N4)(H2O)2]Cl2·4H2O, the complex cation lies about an inversion center. The macrocyclic ring adopts a stable trans-III conformation. In the crystal, O—H⋯Cl, N—H⋯Cl and O—H⋯O hydrogen bonds connect the chloride anions, complex cation and water molecules, forming a three-dimensional network.
The title charge-neutral complex shows a cis-arrangement of the thiocyanate anions, with a severely distorted coordination octahedron. The three-dimensional supramolecular architecture of the lattice is formed by weak C—H⋯C/S/N hydrogen bonds.
The asymmetric unit of the title mononuclear ten-coordinated samarium chiral Schiff base complex prepared from o-vanillin, (1S,2S)-(−)-1,2-diphenylethylenediamine and samarium nitrate hexahydrate contains two crystallographically independent molecules.
The title compound fac-[Mo(CO)3(DMSO)3] was synthesized and crystallized as an alternative starting material for the more frequently used fac-[Mo(CH3CN)3(CO)3]. The DMSO complex was first reported in 1959 and apparently never mentioned again afterwards. Its crystal structure remained unknown to date. The observed metrical parameters of the now presented structural X-ray diffraction analysis are correlated to FT–IR data and compared to related complexes. Packing patterns and intermolecular non-classical hydrogen-bonding interactions are discussed.