Synthesis and crystal structure of a mixed alkaline-earth powellite, Ca_0.84Sr_0.16MoO₄

The mixed alkaline-earth compound Ca_0.84Sr_0.16MoO₄ has a typical CaMoO₄ powellite structure. Its cell parameters fit well within the trends observed in similar powellites.

Synthesis and crystal structures of a bis­(3-hy­droxy-cyclo­hex-2-en-1-one) and two hexa­hydro­quinoline derivatives

The syntheses and crystal structures of three compounds, 2,2′-[(2-nitro­phen­yl)methyl­ene]bis­(3-hy­droxy-5,5-di­methyl­cyclo­hex-2-enone) (I), ethyl 4-(4-hy­droxy-3,5-di­meth­oxy­phen­yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate (II), and ethyl 4-(anthracen-9-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate (III), are reported.

Crystal structure, DFT and Hirshfeld surface analysis of (E)-N′-[(1-chloro-3,4-di­hydro­naph­thalen-2-yl)methyl­idene]benzohydrazide monohydrate

In the title compound, C₁₈H₁₅ClN₂O·H₂O, the dihedral angle between the mean plane of the di­hydro­naphthalene ring system and the phenyl ring is 17.1 (2)°. In the crystal, mol­ecules are linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds.

Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate

Charge-assisted N—H⋯O and O—H⋯O hydrogen bonds along with π–π inter­actions stabilize the crystalline state. Inter­molecular inter­actions are qu­anti­fied by Hirshfeld surface analysis.

Crystal structure, DFT and MEP study of (E)-2-{[(3-chloro­phen­yl)imino]­meth­yl}-6-methyl­phenol

In the crystal structure of the title compound, mol­ecules are linked through C—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming chains parallel to the [010] direction. The mol­ecular geometry in the ground state was been calculated using DFT. Additionally, frontier mol­ecular orbital and mol­ecular electrostatic potential map analyses were performed.

Crystal structure of di-μ-tri­hydro­(penta­fluoro­phenyl)­borato-tetra­kis­(tetra­hydro­furan)­disodium

The title compound, [Na₂(μ-C₆F₅BH₃)₂(C₄H₈O)₄], represents a dimeric structure of sodium and organoborohydride, located about a centre of inversion. In the crystal, the mol­ecules are stacked along the b axis via a π–π inter­action between the benzene rings.

Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of aqua­dichlorido­{N-[(pyridin-2-yl)methyl­idene]aniline}copper(II) monohydrate

The title complex contains four distorted square-pyramidal mol­ecules in the asymmetric unit, each of which inter­acts with another mol­ecule located in an adjacent unit cell by means of two hydrogen-bonded water mol­ecules of crystallization, thus forming symmetric dimers that govern the supra­molecular features of the infinite lattice.

3,3-Bis(2-hy­droxy­eth­yl)-1-(4-nitro­benzo­yl)thio­urea: crystal structure, Hirshfeld surface analysis and computational study

In the title tri-substituted thio­urea mol­ecule, a substantial twist is evident as seen in the dihedral angle of 65.92 (12)° between the planes through the CN₂S residue and the 4-nitroaryl ring; an intra­molecular N—H⋯O hydrogen bond leading to an S(7) loop is noted. In the mol­ecular packing, O—H⋯O and O—H⋯S hydrogen bonds lead to supra­molecular layers propagating in the ab plane.

Synthesis and crystal structure of 3-(adamantan-1-yl)-4-(2-bromo-4-fluoro­phen­yl)-1H-1,2,4-triazole-5(4H)-thione

The crystal structure of this novel adamantan-based compound is built up by organic chains formed and stabilized via C—H⋯π, N—H⋯S and C—H⋯S inter­actions.

(N,N-Di­allyl­dithio­carbamato-κ²S,S′)tri­phenyltin(IV) and bis­(N,N-di­allyl­dithio­carbamato-κ²S,S′)di­phenyl­tin(IV): crystal structure, Hirshfeld surface analysis and computational study

Distinct tin coordination geometries are found in the title compounds, i.e. (C₆H₅)₃Sn[S₂CN(CH₂C(H)=CH₂)₂] has a geometry inter­mediate between square-pyramidal and trigonal–bipyramidal, while the geometry for (C₆H₅)₂Sn[S₂CN(CH₂C(H)=CH₂)₂]₂ is based on an octa­hedron with cis-phenyl groups.

Crystal structure of the deuterated hepta­hydrate of potassium phosphate, K₃PO₄·7D₂O

An intricate network of medium-strong O—D⋯O hydrogen bonds consolidates the crystal structure of water-rich K₃PO₄·7D₂O.

Crystal structures of chlorido­[dihy­droxybis­(1-imino­eth­oxy)]arsanido-κ³N,As,N′]platinum(II) and of a polymorph of chlorido­[dihy­droxybis­(1-imino­prop­oxy)arsanido-κ³N,As,N′]platinum(II)

The square-planar and trigonal–bipyramidal coordination environment around the Pt and As atom, respectively, each are distorted, with a τ₅ value of 0.794 and 0.711 for arsenic in (1) and (2), respectively.

Crystal structure of silver strontium copper orthophosphate, AgSr₄Cu_4.5(PO₄)₆

The transition-metal orthophosphate, AgSr₄Cu_4.5(PO₄)₆, crystallizes in an original structure characterized by two trimers [Cu₃O₁₂] linked by PO₄ tetra­hedra to form layers. The strontium and silver cations located between the layers ensure the cohesion of the crystal structure.

Crystal structures of (E)-5-(4-methyl­phen­yl)-1-(pyridin-2-yl)pent-2-en-4-yn-1-one and [3,4-bis­(phenyl­ethyn­yl)cyclo­butane-1,2-di­yl]bis­(pyridin-2-yl­methanone)

Upon recrystallization from ethyl­ene glycol in daylight, (E)-5-phenyl-1-(pyridin-2-yl)pent-2-en-4-yn-1-one underwent spontaneous [2 + 2] cyclo­addition reaction while (E)-5-(4-methyl­phen­yl)-1-(pyridin-2-yl)pent-2-en-4-yn-1-one remained photoinert.

Crystal structure of strontium thio­sulfate monohydrate

The title compound represents one of the hydrous alkaline earth thio­sulfates with the lowest amount of crystal water known so far. The structure consists of layers, which are connected by weak hydrogen bonds.

The synthesis, crystal structure and Hirshfeld analysis of 4-(3,4-di­methyl­anilino)-N-(3,4-di­methyl­phen­yl)quinoline-3-carboxamide

The quinoline moiety of the title quinoline carboxamide derivative is not planar as a result of a slight puckering of the pyridine ring. The secondary amine has a slightly pyramidal geometry.

(E)-{[(Butyl­sulfan­yl)methane­thio­yl]amino}(4-meth­oxy­benzyl­idene)amine: crystal structure and Hirshfeld surface analysis

The title hydrazine carbodi­thio­ate features an almost planar C₂N₂S₂ chromophore, which is close to co-planar with the terminal meth­oxy­benzene group; the n-butyl group has an extended, all-trans conformation. In the crystal, centrosymmetric, eight-membered {⋯HNCS}₂ synthons are formed by thio­amide-N—H⋯S(thio­amide) hydrogen bonds.

Crystal structures of 2,3,7,8,12,13,17,18-octa­bromo-5,10,15,20-tetra­kis­(penta­fluoro­phen­yl)porphyrin as the chloro­form monosolvate and tetra­hydro­furan monosolvate

The crystal structures of the title compounds, two solvates (CHCl₃ and THF) of a symmetric and highly substituted porphyrin, OBrTPFPP, are described. These structures each feature a non-planar porphyrin ring, exhibiting a similar conformation of the strained ring independent of solvent identity. These distorted porphyrins are able to form hydrogen bonds and sub-van der Waals halogen inter­actions with enclathrated solvent; supra­molecular inter­actions of proximal macrocycles are additionally affected by solvent choice.

[Se(CH₂C(O)CH₃)₃][B₁₂F₁₁NH₃]: The first selenium cation with three β-ketone substituents

The cation [Se(CH₂C(O)CH₃)₃]⁺ represents the first example for a cationic selenium compound with three ketone functional groups located in the β-position with respect to the selenium atom. The cation possesses almost trigonal–pyramidal C₃ symmetry and forms hydrogen bonds to the ammonio group of the anion

The first coordination compound of deprotonated 2-bromo­nicotinic acid: crystal structure of a dinuclear paddle-wheel copper(II) complex

The copper(II) ion has a distorted square-pyramidal coordination environment, achieved by four carboxyl­ate O atoms in the basal plane and the water mol­ecule in the apical position. The pair of symmetry-related copper(II) ions are connected into a centrosymmetric paddle-wheel dinuclear cluster via four O,O′-bridging 2-bromo­nicotinate ligands. In the extended structure, the cluster mol­ecules are assembled into an infinite two-dimensional hydrogen-bonded network lying parallel to the (001) plane via strong O—H⋯O and O—H⋯N hydrogen bonds, leading to the formation of various hydrogen-bond ring motifs: dimeric (8) and (16) loops and a tetra­meric (16) loop.

Structural characterization and Hirshfeld surface analysis of 2-iodo-4-(penta­fluoro-λ⁶-sulfan­yl)benzo­nitrile

A novel tris­ubstituted arene compound bearing a penta­fluoro­sulfanyl group (SF₅) has been synthesized through a regioselective ortho li­thia­tion, improved by the addition of a bidentate amine, followed by trapping with electrophilic I₂. Incorporating the iodo group in 2-iodo-4-(penta­fluoro-λ⁶-sulfan­yl)benzo­nitrile strengthens the inter­molecular inter­action network with the cyano and penta­fluoro substituents.

Crystal structure of 4-methyl-N-(4-methyl­benz­yl)benzene­sulfonamide

The synthesis and crystal structure of the title aryl sulfonamide are described. In the crystal, N—H⋯O and C—H⋯π inter­actions link the mol­ecules, leading to the formation of a three-dimensional network structure.

Synthesis, crystal structure and spectroscopic and Hirshfeld surface analysis of 4-hy­droxy-3-meth­oxy-5-nitro­benzaldehyde

The title mol­ecule is planar with an r.m.s. deviation for all non-hydrogen atoms of 0.018 Å. An intra­molecular O1—H1⋯O5 hydrogen bond involving the adjacent hydroxyl and nitro groups closes an S(6) ring motif.

Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between N,N′-bis­(pyridin-4-ylmeth­yl)ethane­diamide and 4-chloro­benzoic acid

In the title 1:2 co-crystal, ⁴LH₂:2CBA, two independent three-mol­ecule aggregates, i.e. ⁴LH₂(CBA)₂, are formed, each located about a centre of inversion and sustained by carb­oxy­lic acid-O—H⋯N(pyrid­yl) hydrogen bonding. The three-mol­ecule aggregates are connected into a supra­molecular tape by amide-N—H⋯O(amide) hydrogen bonding.

An indenide-tethered N-heterocyclic stannylene

Analysis of the coordination of the Sn to the indenyl ring shows that the Sn inter­acts in an η² fashion. A database survey showed that whilst this coordination mode is unusual for Ge and Pb compounds, Sn displays a wider range of coordination modes to cyclo­penta­dienyl ligands and their derivatives.

Crystal structure of a tripeptide bi­phenyl hybrid C₅₀H₅₆N₆O₁₀·0.5H₂O

The synthesis of the peptide biphenyl hybrid compound dimethyl 2,2′-[((2S,2′S)-2,2′-{[(2S,2′S)-1,1′-([1,1′-biphen­yl]-2,2′-dicarbon­yl)bis­(pyrrolidine-1,2-diyl-2-carbon­yl)]bis­(aza­nedi­yl)}bis­(3-phenyl­propano­yl))bis­(aza­nedi­yl)](2S,2′S)-dipropionate) is described. The crystal structure of this compound has a highly ordered supra­molecular structure with extensive inter­molecular hydrogen bonding.

A new pseudopolymorph of perchlorinated neo­penta­silane: the benzene monosolvate Si(SiCl₃)₄·C₆H₆

A new pseudopolymorph of dodeca­chloro­penta­silane, namely a benzene monosolvate, Si₅Cl₁₂^.C₆H₆, is described. There are two half mol­ecules of each kind in the asymmetric unit. Both Si₅Cl₁₂ mol­ecules are completed by crystallographic twofold symmetry. One of the benzene mol­ecules is located on a twofold rotation axis with two C—H groups located on this rotation axis. The second benzene mol­ecule has all atoms on a general position: it is disordered over two equally occupied orientations. No directions inter­actions beyond normal van der Waals' contacts occur in the crystal.

Poly[[tetra­deca­kis­(μ-propionato)hepta­barium] propionic acid monosolvate tetra­hydrate]

The structure of the title compound is held together by Ba—O—Ba bonds as well as by O—H⋯O hydrogen bonds of moderate strength. There is an occupationally as well as a positionally disordered mol­ecule of propionic acid in the structure. Its occupation deviates from a potentially full occupation while the disordered mol­ecules occupy two positions related by a twofold rotation axis.

Tetra­aqua­[3-oxo-1,3-bis­(pyridinium-2-yl)propan-1-olato]nickel(II) tribromide dihydrate

The reaction of 1,3-dipyridyl-1,2-propane-1,3-dione (dppo) with nickel(II) bromide in HBr-acidified methanol produces a bromide salt containing the [(C₁₃H₁₁N₂O₂)(H₂O)₄Ni]⁺³ cation. The ligand is in its enol form— the O atoms bond to the nickel whereas the pyridyl N atoms are protonated as pyridinium rings. The nickel completes its octa­hedral coordinatin sphere by binding four waters. Three bromides balance the charge of the cation and there are two waters of hydration. The mean plane of the flat ligand makes an angle of 19.480 (17)° with respect to the plane defined by the nickel and its four equatorial O atoms. There is exstensive hydrogen bonding involving the anions, waters, and pyridinium N atoms.

Crystal structure of {4-[10,15,20-tris­(4-meth­oxy­phen­yl)porphyrin-5-yl]benzyl 2-diazo­acetato}­zinc(II)

The structure of a zinc porphyrin bearing a diazo ester group at the periphery of the porphyrin ring leads to a coordination polymer featuring ZnN₄O square pyramids.

Crystal structure, synthesis and thermal properties of bis­(4-benzoyl­pyridine-κN)bis­(iso­thio­cyanato-κN)bis­(methanol-κN)iron(II)

In the crystal structure of the title compound, the Fe^II cations are octa­hedrally coordinated into discrete complexes that are linked into layers via inter­molecular O—H⋯O hydrogen bonding.

Crystal structure, Hirshfeld surface analysis, inter­action energy and DFT studies of (2Z)-2-(2,4-di­chloro­benzyl­idene)-4-nonyl-3,4-di­hydro-2H-1,4-benzo­thia­zin-3-one

The title compound contains 1,4-benzo­thia­zine and 2,4-di­chloro­phenyl­methyl­idene units in which the di­hydro­thia­zine ring adopts a screw-boat conformation. In the crystal, inter­molecular C—H_Bnz⋯O_Thz (Bnz = benzene and Thz = thia­zine) hydrogen bonds form chains of mol­ecules extending along the a-axis direction which are connected to their inversion-related counterparts by C—H_Bnz⋯Cl_Dchlphy (Dchlphy = 2,4-di­chloro­phen­yl) hydrogen bonds and C—H_Dchlphy⋯π (ring) inter­actions. These double chains are further linked by C—H_Dchlphy⋯O_Thz hydrogen bonds to form stepped layers approximately parallel to (012).

Crystal structures and Hirshfeld surface analysis of trans-bis­(thio­cyanato-κN)bis­{2,4,6-tri­methyl-N-[(pyridin-2-yl)methyl­idene]aniline-κ²N,N′}manganese(II) and trans-bis­(thio­cyanato-κN)bis­{2,4,6-tri­methyl-N-[(pyridin-2-yl)methyl­idene]aniline-κ²N,N′}nickel(II))

Each metal cation in the mol­ecular structures of [Mn(NCS)₂(PM-TMA)₂] (I) and [Ni(NCS)₂(PM-TMA)₂] (II) (PM-TMA is 2,4,6-trimethyl-N-[(pyridin-2-yl)methyl­idene]aniline) is situated on an inversion centre and is in a distorted octa­hedral coordination by six N atoms.