Utilizing Hirshfeld surface calculations, non-covalent inter­action (NCI) plots and the calculation of inter­action energies in the analysis of mol­ecular packing

The analysis of atom-to-atom and/or residue-to-residue contacts remains a favoured mode of analysing the mol­ecular packing in crystals. This contribution highlights tools for this analysis such as Crystal Explorer and NCIPLOT, which is used to evaluate the nature, i.e. attractive/weakly attractive/repulsive, of specific contacts. This is complemented by a discussion of the calculation of energy frameworks utilizing the latest version of Crystal Explorer. These programs are free of charge and straightforward to use. They complement each other to give a more complete picture of how mol­ecules assemble in mol­ecular crystals.

Crystal structure of a host–guest complex of the tris-urea receptor, 3-(4-nitro­phen­yl)-1,1-bis­{2-[3-(4-nitro­phen­yl)ureido]eth­yl}urea, that encapsulates hydrogen-bonded chains of di­hydrogen phosphate anions with separate tetra-n-butyl­ammonium counter-ions

The title compound is a host–guest complex of the tris-urea receptor, 3-(4-nitro­phen­yl)-1,1-bis­{2-[3-(4-nitro­phen­yl)ureido]eth­yl}urea, encapsulating a hydrogen-bonded chain of di­hydrogen phosphate anions.

Crystal structure, Hirshfeld surface analysis and frontier mol­ecular orbital analysis of (E)-4-bromo-N′-(2,3-di­chloro­benzyl­idene)benzohydrazide

The title Schiff base compound, has an E configuration with respect to the C=N bond, and the benzene rings are inclined to each other by 15.7 (2)°. In the crystal, mol­ecules are linked by N—H⋯O and C—H⋯O hydrogen bonds, forming chains along [001] which enclose (6) loops.

Crystal structure and Hirshfeld surfaces analysis of the nickel(II) complex of the Shiff base ligand 6,6′-{(1E,1′E)-[ethane-1,2-diylbis(aza­nylyl­idene)]bis­(methanylyl­idene)}bis­[2-(tri­fluoro­meth­oxy)phenol]

In the title complex, the nickel(II) ion has a square-planar coordination sphere, being ligated by two N and two O atoms of the tetra­dentate Schiff base ligand 6,6′-{(1E,1′E)-[ethane-1,2-diylbis(aza­nylyl­idene]bis­(methanylyl­idene)}bis­[2-(tri­fluoro­meth­oxy)phenol].

Crystal structures of two nickel(II) macrocyclic salts: (5,7,7,12,12,14-hexa­methyl-1,4,8,11-tetra­aza­cyclo­tetra­deca­ne)nickel(II) bis­(perchlorate) monohydrate and (5,7,7,12,12,14-hexa­methyl-1,4,8,11-tetra­aza­cyclo­tetra­deca­ne)nickel(II) dibromide trihydrate

The crystal structure of the perchlorate salt of a cis-hexa­methyl-substituted Ni-14 macrocycle contains two diastereomeric macrocyclic cations in the asymmetric unit, one with two NH protons on each side of the cation, and the other with all four NH protons on the same side. The latter diastereomer is also found in the crystal structure of a bromide trihydrate salt of the same Ni-14 macrocycle.

Crystal structure of a 1:1 adduct of tri­phenyl­tin chloride with 3-cyclo­hexhyl-2-phenyl-1,3-thia­zolidin-4-one

This is the second reported crystal structure of an adduct of a 2,3-disubstituted 1,3-thia­zolidine-4-one ligand and tri­phenyl­tin chloride. The tin atom adopts a trigonal–bipyramidal coordination geometry with the O and Cl atoms in the axial sites.

Crystal structure of [1,3-bis­(2,4,6-tri­methyl­phen­yl)imidazolidin-2-yl­idene]di­chlorido­{2-[1-(di­methyl­amino)­eth­yl]benzyl­idene}ruthenium including an unknown solvate

The compound [RuCl₂(C₂₁H₂₆N₂)(C₁₁H₁₅N)] is an example of a new generation of N,N-dialkyl metallocomplex ruthenium catalysts with an N→Ru coordination bond in a six-membered chelate ring.

CsGa(HAsO₄)₂, the first Ga representative of the RbAl(HAsO₄)₂ structure type

The tetra­hedral-octa­hedral framework crystal structure of hydro­thermally synthesized CsGa(HAsO₄)₂ was solved by single-crystal X-ray diffraction. CsGa(HAsO₄)₂ crystallizes in the polar RbAl(HAsO₄)₂ structure type (R32).

Crystal structure of chlorido­{tris­[2-(iso­propyl­sulfan­yl)phen­yl]phosphane-κ⁴P,S,S′,S′′}nickel(II) tri­fluoro­methane­sulfonate

The complex cation of the title compound has a five-coordinate slightly distorted trigonal–bipyramidal structure in which three S atoms are located in the equatorial positions, and one P and one Cl atom in the apical positions.

Crystal structure of 3-meth­oxy-4-[2-(thia­zol-2-yl)diazen-1-yl]aniline monohydrate

In the title hydrated azo dye, the benzene and thia­zole make a dihedral angle of 4.69 (17)°. In the crystal, hydrogen bonds, C—H⋯π and π–π inter­actions resulting in the formation of a three-dimensional framework.

Crystal structure and magnetic properties of (tris­{4-[1-(2-meth­oxy­eth­yl)imidazol-2-yl]-3-aza­but-3-enyl}amine)­iron(II) bis­(hexa­fluorido­phosphate)

The title compound, [Fe(C₂₇H₄₁N₁₀O₃)](PF₆)₂, is an example of an iron(II) spin-crossover compound. In this compound, C⋯F and CH⋯F/O contacts, present between the cations and anions, extend the structure into a three-dimensional supra­molecular network.

Crystal structure and Hirshfeld surface analysis of a Schiff base: (Z)-6-[(5-chloro-2-meth­oxy­anilino)methyl­idene]-2-hy­droxy­cyclo­hexa-2,4-dien-1-one

The title compound, C₁₄H₁₂ClNO₃, adopts the keto–enamine tautomeric form. In the crystal, mol­ecules form stacks along the [001] direction. The crystal packing is further stabilized by O—H⋯O and C—H⋯O hydrogen bonds and C—H⋯Cl and C—H⋯π contacts.

Crystal structure of potassium [4-amino-5-(benzo[d]thia­zol-2-yl)-6-(methyl­sulfan­yl)pyrimidin-2-yl](phenyl­sulfon­yl)aza­nide di­methyl­formamide monosolvate hemihydrate

The title compound, the potassium salt of a benzo­thia­zol(methyl­sulfan­yl)pyriminidine, was obtained in a reaction designed to deliver a neutral 2-pyrimidylbenzo­thia­zole. It crystallized with two independent mol­ecular units in the asymmetric unit.

Crystal structure, Hirshfeld surface analysis and DFT study of (2Z)-2-(4-fluoro­benzyl­idene)-4-(prop-2-yn-1-yl)-3,4-di­hydro-2H-1,4-benzo­thia­zin-3-one

In the title compound, the heterocyclic portion of the di­hydro­benzo­thia­zine unit adopts a shallow boat conformation. The propynyl substituent is nearly perpendicular to the plane formed by the rails of the boat. In the crystal, inversion dimers are formed by weak C—H⋯F hydrogen bonds with the dimers forming oblique stacks along the a-axis direction.

Synthesis and crystal structure of a new coordination polymer based on lanthanum and 1,4-phenyl­enedi­acetate ligands

The crystalline structure of a new three-dimensional coordination polymer based on La^III and 1,4-phenyl­enedi­acetate ligands is described.

Synthesis and crystal structure of 2,4,6,8-tetra­kis­(3,5-di-tert-butyl­phen­oxy)pyrimido[5,4-d]pyrimidine: expansion of the Piedfort concept

The title host compound, designed to self-assemble to form a new type of extended core Piedfort unit reminiscent of an eight-legged spider host, forms a number of crystalline inclusion compounds favouring oxygen-containing guest mol­ecules. We have established the presence of this unit in the unsolvated mol­ecular crystal at 100 K, which is monoclinic, space group P2₁/n, with Z = 8. The new Piedfort unit is chiral and its core structure closely approximates to D₂ symmetry, with both enanti­omers present in the crystal. Rather than being superposed with a staggered arrangement of nitro­gen atoms, the rings are rotated by an angle of approximately 45° with respect to each other.

Crystal structure of Ba₂Co(BO₃)₂

Ba₂Co(BO₃)₂ crystallizes in a novel structure type, with [CoO₅] square pyramids linked to BO₃ triangles through corner- or edge-sharing, and the Ba²⁺ cations in the voids of this arrangement.

Ethyl 2-(4-benzyl-3-methyl-6-oxo-1,6-di­hydropyridazin-1-yl)acetate: crystal structure and Hirshfeld surface analysis

In the title mol­ecule, the oxopyridazinyl ring is N-bound to an ethyl­acetate group with benzyl and methyl groups substituted at adjacent C atoms. In the mol­ecular packing, methyl­ene-C—H⋯O(ring carbon­yl) and N(pyridazin­yl) inter­actions result in the formation of a supra­molecular tape along the a-axis direction.

Host–guest supra­molecular inter­actions between a resorcinarene-based cavitand bearing a –COOH moiety and acetic acid

Acetic acid is a by-product of peracetic acid with acute irritant properties when present in air. The cavitand 5,11,17,23-tetra­methyl-4,24:6,10:12,16:18,22-tetra­kis­(methyl­enedi­oxy)resorcin[4]arene functionalized at the upper rim with a carb­oxy­lic acid group, CavCOOH-in, was synthesized and crystallized with acetic acid to evaluate its mol­ecular recognition properties towards this analyte in the solid state.

Crystal structure of a new tripotassium hexa­nickel iron hexa­phosphate

K₃Ni₆Fe(PO₄)₆ has been synthesized by solid-state reaction and structurally characterized by single-crystal X-ray diffraction. Its structure is built up by [PO₄] tetra­hedra and [FeO₆] and [NiO₆] octa­hedra linked to each other by edge or corner sharing, leading to a three-dimensional framework delimiting tunnels along the [100] direction in which the K⁺ cations are localized.

Synthesis and crystal structure of 1,3-di-tert-butyl-2-chloro-4,4-di­phenyl-1,3,2λ³,4-di­aza­phospha­siletidine

A new Si,Si-diphenyl-, P-chloro­functionalized di­aza­phosphasiletidine has been synthesized. The crystal structure of the highly moisture-sensitive four-membered heterocyclic mol­ecular compound, which has a remarkably elongated P—Cl bond, is described and compared with related compounds and their arrangement of mol­ecules in the solid state.

Crystal structure of dilithium potassium citrate, Li₂KC₆H₅O₇ determined from powder diffraction data and DFT calculations

The crystal structure of dilithium potassium citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The KO₇ coordination polyhedra share edges, forming chains parallel to the a axis. These chains share edges with one tetra­hedral Li, and are bridged by edge-sharing pairs of the second tetra­hedral Li, forming layers parallel to the ac plane.

Crystal structure of idelalisib tert-butanol monosolvate dihydrate

Mol­ecules of the three components, idelalisib, tert-butanol and water, are linked into a hydrogen-bonded chain structure with the topology of a 2,3,4,5-connected 4-nodal net.