Crystal structure of an Hg^II coordination polymer with an unsymmetrical di­pyridyl ligand: catena-poly[[[di­chlorido­mercury(II)]-μ-N-(pyridin-4-ylmeth­yl)pyridin-3-amine-κ²N:N′] chloro­form hemisolvate]

In the title compound, each Hg^II ion is coordinated by two pyridine N atoms from two symmetry-related unsymmetrical dipyridyl ligands and two chloride anions in a highly distorted tetra­hedral geometry. Each unsymmetrical dipyridyl ligand links two Hg^II ions into polymeric zigzag chains. In the crystal, the chains are linked into a three-dimensional supra­molecular network by inter­molecular N/C—H⋯Cl hydrogen bonds and weak C—H⋯π inter­actions. Weak C—Cl⋯π inter­actions and Cl⋯Cl contacts between the network and the solvent chloro­form mol­ecules are also observed.

Halogen-bonded network of trinuclear copper(II) 4-iodo­pyrazolate complexes formed by mutual breakdown of chloro­form and nanojars

Acidity created by the decomposition of chloro­form solvent leads to breakdown of (Bu₄N)₂[{Cu^II(μ-OH)(μ-4-I-pz)}_nCO₃] (n = 27–31) nanojars in a chloro­form/1,4-dioxane solution to the trinuclear complex (Bu₄N)₂[Cu₃(μ₃-Cl)₂(μ-4-I-pz)₃Cl₃]·0.5dioxane, which forms extended sheets based on C—I⋯Cl—Cu halogen bonding and C—H⋯Cl—Cu hydrogen bonding.

Di­methyl­ammonium 2,4,5-tri­carb­oxy­benzoate: an example of the deca­rbonylation of N,N-di­methyl­formamide in the presence of a metal and a benzene­polycarb­oxy­lic acid. Is zirconium(IV) the Tsotsi?

The paper reports the mol­ecular and crystal structure of the salt (CH₃)₂NH₂⁺·C₁₀H₅O₈⁻, with the cation formed by the deca­rbonylation of DMF solvent.

Formation and structure of the first metal complexes comprising amidino­guanidinate ligands

The first metal complexes comprising amidino­guanidinate ligands have been prepared and structurally characterized, namely bis­[μ-N,N′,N′′,N′′′-tetra­isopropyl-1-(1-butyl­amidinato)guanidinato-κ³N¹,N²:N²) bis­[(tetra­hydro­furan)­lithium] and [bis­(tetra­hydro­furan)­lithium]-di-μ-chlorido-[N,N′,N′′,N′′′-tetra­cyclo­hexyl-1-(1-butyl­amidinato)guanidinato-κ²N¹,N²](N,N′-di­cyclo­hexyl-1-butyl­amidinato-κ²N¹,N²)holmate(III).

Crystal structure of Sr₅Te₄O₁₂(OH)₂, the first basic strontium oxotellurate(IV)

In the crystal structure of the basic strontium oxotellurate(IV), Sr₅Te₄O₁₂(OH)₂, the principal building blocks, namely SrO_x polyhedra (x = 7 or 8) and trigonal–pyramidal TeO₃ units are linked into a framework structure delimiting channels parallel to [010].

Crystal structures of 6-chloro­indan-1-one and 6-bromo­indan-1-one exhibit different inter­molecular packing inter­actions

The structures of two haloindanones are reported and differences in their inter­molecular packing inter­actions are explored.

Crystal structure of rac-2,3-di­phenyl-2,3,5,6-tetra­hydro-4H-1,3-thiazin-4-one 1-oxide

In the title compound, the thia­zine ring exhibits an envelope conformation, with the S atom forming the flap of the envelope. In this racemate crystal, homochiral mol­ecules form slabs parallel to (010) of thickness b/2 which then stack with alternating chirality in the b-axis direction. The stacking is aided by edge-to-face inter­actions between the phenyl rings of racemic mol­ecules.

Crystal structure and Hirshfeld surface analysis of 1-carb­oxy-2-(3,4-di­hydroxy­phen­yl)ethan-1-aminium bromide 2-ammonio-3-(3,4-di­hydroxy­phen­yl)propano­ate

In the title salt, one of the dopa mol­ecules is in the cationic form, in which the α-amino group is protonated and the α-carb­oxy­lic acid group is uncharged, while the second dopa mol­ecule is in the zwitterionic form, and the Br⁻ anion is located on a twofold rotation axis.

Crystal structure of bis­(μ-4-nitro­benzoato-κ²O:O′)bis­[bis­(4-methyl­pyridine-κN)(4-nitro­benzoato-κ²O,O′)manganese(II)]

The crystal structure of a dinuclear tetra­carboxyl­ate complex of manganese(II) is reported wherein the Mn^II atoms are bridged by two carboxyl­ate anions.

Crystal structure of bis­[μ-1,4-bis­(di­phenyl­phos­phan­yl)butane-κ²P:P′]bis­[(3,4,7,8-tetra­methyl-1,10-phenanthroline-κ²N,N′)copper(I)] bis­(hexa­fluorido­phosphate) di­chloro­methane disolvate

The crystal structure of a dinuclear copper(I) complex bearing bridging 1,4-bis­(di­phenyl­phosphan­yl)butane and 3,4,7,8-tetra­methyl-1,10-phenanthroline ligands is described.

Crystal structures of (5RS)-(Z)-4-[5-(furan-2-yl)-3-phenyl-4,5-di­hydro-1H-pyrazol-1-yl]-4-oxobut-2-enoic acid and (5RS)-(Z)-4-[5-(furan-2-yl)-3-(thio­phen-2-yl)-4,5-di­hydro-1H-pyrazol-1-yl]-4-oxobut-2-enoic acid

Stereochemical peculiarities of (5RS)-(Z)-4-[5-(furan-2-yl)-3-phenyl-4,5-di­hydro-1H-pyrazol-1-yl]-4-oxobut-2-enoic acid and (5RS)-(Z)-4-[5-(furan-2-yl)-3-(thio­phen-2-yl)-4,5-di­hydro-1H-pyrazol-1-yl]-4-oxobut-2-enoic acid, studied by X-ray structural analysis, render impossible their transformation into 3b,6-ep­oxy­pyrazolo­[5,1-a]iso­indoles by a thermal intra­molecular Diels–Alder reaction of furan (the IMDAF reaction).

Crystal structure of 2-oxo-2H-chromen-3-yl propano­ate

In the title compound, C₁₂H₉O₄, the dihedral angle between the coumarin ring system and the propionate side chain is 78.48 (8)°.

Synthesis and crystal structure of La₂₁Cr_8−2aAl_bGe_7−bC₁₂ [a = 0.22 (2) and b = 0.758 (19)]

The face-centered cubic crystal structure of a new multinary chromium carbide, La₂₁Cr_8−2aAl_bGe_7−bC₁₂, is composed of isolated and geometrically frustrated regular Cr tetra­hedra that are co-centered within regular C octa­hedra. These mutually separated Cr_4−aC₆ clusters are distributed throughout a three-dimensional framework of Al, Ge, and La.

Crystal and geometry-optimized structure, and Hirshfeld surface analysis of 1-(2-bromo­eth­yl)indoline-2,3-dione

In the title compound, the isatin (1H-indole-2,3-dione) moiety is almost planar (r.m.s. deviation = 0.026 Å). In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming layers parallel to the ab plane, and enclosing (24) loops.

Crystal structure of methyl 1-allyl-4-methyl-1H-benzo[c][1,2]thia­zine-3-carboxyl­ate 2,2-dioxide

In the title benzo­thia­zine compound, the di­hydro­thia­zine ring adopts a sofa-like conformation with the S atom displaced from the mean plane through the N and C ring atoms by 0.767 (1) Å. In the crystal, mol­ecules are linked by C—H⋯π inter­actions, forming chains propagating along the a-axis direction.

Crystal structure of (nitrato-κO)bis­(1,10′-phenanthroline-κ²N,N′)copper(II) nitrate gallic acid monosolvate monohydrate

The coordination sphere of the Cu^II atom in the title compound is trigonal–bipyramidal, with two N atoms of two 1,10-phenanthroline ligands occupying the axial sites, and the remaining N atoms of the ligands, as well as one O atom of a nitrate anion occupying the equatorial positions.

Three phenanthroline–metal complexes with topologically similar but geometrically different conformations

Two out of the three very similar complexes described present twofold symmetry but not the third one, probably by way of a strong intra­molecular C—H⋯O hydrogen bond disrupting the symmetry, a fact which is analysed in detail.

Crystal structure of olivetolic acid: a natural product from Cetrelia sanguinea (Schaer.)

The packing in olivetolic acid is similar to that in resorcinolic acid.

Crystal structures of 3,3′-bis­(hy­droxy­dimethylsilan­yl)azo­benzene and 4,4′-bis­(hy­droxy­dimethyl­silane)azo­benzene

In each of the crystal structures of the two title compounds, two mol­ecules are found in the asymmetric unit. Individual mol­ecules are linked by inter­molecular O—H⋯O hydrogen bonding and show significant differences in the torsions about the N=N bond and the dihedral angle between the benzene rings.

Crystal structure of 1-phenyl­imido-1-{6-[1-(phenyl­imino)­eth­yl]pyridin-2-yl}ethan-1-yl-κ³N,N′,N′′)iron(II)

In the structure of the iron(II) title compound with tridentate radical anionic 2,6-bis­[1-(phenyl­imino)­eth­yl]pyridine ligands, two independent half-mol­ecules are present in the asymmetric unit.

Crystal structures of di-μ-bromido-bis­{di­bromido­[η⁵-2-(di­methyl­amino)­inden­yl]zirconium(IV)} and di­bromido­bis­[η⁵-2-(di­methyl­amino)­inden­yl]zirconium(IV)

Mol­ecules of di[(μ-bromido)(η⁵-2-di­methyl­amino­inden­yl)di­bromido­zirconium(IV)], (I), and bis­(η⁵-2-di­methyl­amino­inden­yl)di­bromido­zirconium(IV), (II), are dinuclear with one CP ligand and four Br ligands for each of the Zr^IV atoms and mononuclear with two CP and two Br ligands for the Zr^IV atom, respectively.

Crystal structure of catena-poly[bis­(tetra­ethyl­ammonium) [tetra­aqua­tris­(μ-dicyanamido-κ²N¹:N⁵)bis­(dicyanamido-κN¹)di­cobaltate(II)] dicyanamide]

The title structure comprises a cation-templated anionic Co^II-dicyanamide network composed of μ_1,5-dicyanamide-bridged Co^II chains inter-connected via μ_1,5-dicyanamide bridges.

Crystal structure of N,N,N-tri­ethyl­hydroxyl­ammonium chloride

The cation and anion in N,N,N-tri­ethyl­hydroxyl­ammonium chloride are linked by an O—H⋯Cl hydrogen bond. The extended structure displays C—H⋯Cl and C—H⋯O hydrogen bonds, resulting in layers lying parallel to the (100) plane: further C—H⋯Cl contacts connect the sheets into a three-dimensional network.

Crystal structure of catena-poly[[(N,N-di­ethyl-3-mesitylsulfonyl-1H-1,2,4-triazole-1-carboxamide-κN¹)silver(I)]-μ-nitrato-κ³O,O′:O]

The asymmetric unit of the title compound comprises one cafenstrole ligand mol­ecule and one silver nitrate ion. The coordination bonds between silver and oxygen atoms allow a continuous one-dimensional coordination polymer structure along [001]. The three-dimensional architecture is stabilized by C—H⋯O hydrogen bonds and C—H⋯π inter­actions

Crystal structure of 2,4-di-tert-butyl-6-(hy­droxy­methyl)­phenol

The crystal structure of 2,4-di-tert-butyl-6-hy­droxy­methyl­phenol is presented.

Crystal structure and Hirshfeld surface analysis of 2-{[2,8-bis­(tri­fluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 2-hy­droxy-2-phenyl­acetate hemihydrate

The L-shaped cations in the centrosymmetric title salt are related across a non-crystallographic centre of inversion. In the crystal, hydrogen-bonded layers are linked by π–π and C—H⋯F⋯π inter­actions.

Crystal structure and Hirshfeld surface analysis of 1-carb­oxy-2-(3,4-di­hydroxy­phen­yl)ethan-1-aminium chloride 2-ammonio-3-(3,4-di­hydroxy­phen­yl)propano­ate: a new polymorph of L-dopa HCl and isotypic with its bromide counterpart

The crystal structure of new monoclininc polymorph of L-dopa HCl is reported, and hydrogen-bonding inter­actions are discussed.

Crystal structure of di-μ-chlorido-bis­[chlorido­bis­(1,2-di­methyl-5-nitro-1H-imidazole-κN³)copper(II)] aceto­nitrile disolvate

1,2-Dimethyl-5-nitro­imidazole (dimetridazole, dimet) reacts with copper(II) chloride to give dinuclear [Cu(dimet)₂(μ-Cl)Cl]₂, in which each copper moiety is coordinated to two dimet ligands in a trans arrangement.

Crystal structures of 2′-benzoyl-1′-(4-methyl­phenyl)-1,1′,2,2′,5′,6′,7′,7a′-octa­hydro­spiro­[indole-3,3′-pyrrolizin]-2-one and 2′-(4-bromo­benzoyl)-1′-(2-chloro­phen­yl)-1,1′,2,2′,5′,6′,7′,7a′-octa­hydro­spiro­[indole-3,3′-pyrrolizin]-2-one

The chemical modifications in terms of changes in substituents in the title compounds have not affected the type nor strength of two defining inter­molecular inter­actions present in both crystal structures.

Crystal structure of 9-(di­bromo­meth­yl)-1,1-di­fluoro-3,7-di­methyl-1H-[1,3,5,2]oxadi­aza­borinino[3,4-a][1,8]naphthyridin-11-ium-1-uide

The mol­ecule in the title compound, C₁₂H₁₀BBr₂F₂N₃O, exhibits point group symmetry m.

Crystal structure of 1,2-bis­(6-bromo-3,4-di­hydro-2H-benz[e][1,3]oxazin-3-yl)ethane: a bromine-containing bis-benzoxazine

The solid-state structure of a 4-bromo­benzoxazine has been determined. The whole mol­ecule of the title compound is generated by inversion symmetry. This is a potential benzoxazine monomer for the preparation of phenolic materials.

Crystal structure of the 1:2 co-crystal of 1,3,6,8-tetra­aza­tri­cyclo­[4.3.1.1^3,8]undecane (TATU) and 4-chloro­phenol (1/2)

The components of the ternary co-crystalline adduct are linked by inter­molecular O–H⋯N hydrogen bonds.

Mechanochemical synthesis and crystal structure of a 1:2 co-crystal of 1,3,6,8-tetra­aza­tri­cyclo[4.3.1.1^3,8]undecane (TATU) and 4-chloro-3,5-di­methyl­phenol

In the crystal, the 1:2 co-crystalline adducts are linked by π–π stacking inter­actions.

Channels with ordered water and bi­pyridine mol­ecules in the porous coordination polymer {[Cu(SiF₆)(C₁₀H₈N₂)₂]·2C₁₀N₂H₈·5H₂O}_n

The structure of a [Cu(SiF₆)(C₁₀H₈N₂)₂]_n coordination polymer with ordered 4,4′-bi­pyridine and water mol­ecule channels is described.

Crystal structure determination as part of an undergraduate laboratory experiment: 1′,3′,3′-tri­methyl­spiro­[chromene-2,2′-indoline] and 1′,3′,3′-tri­methyl-4-[(E)-(1,3,3-tri­methyl­indolin-2-yl­idene)meth­yl]spiro­[chroman-2,2′-indoline]

The crystal structures of the title compounds were determined as part of an experiment in an undergraduate teaching laboratory that demonstrates the relationship between mol­ecular structure and function. 1′,3′,3′-Tri­methyl­spiro­[chromene-2,2′-indoline] is both a photoswitch and thermochromic mol­ecule. Students synthesized it and a bis-indoline adduct and compared the crystallographically determined structures to computed gas-phase models.

Crystal structure of poly[di­chlorido­(μ-2,5-di­carb­oxy­benzene-1,4-di­carboxyl­ato-κ²O¹:O⁴)bis­[μ-4′-(pyridin-3-yl)-4,2′:6′,4′′-terpyridine-κ²N¹:N^4′]dizinc]

Both the 2,5-di­carb­oxy­benzene-1,4-di­carboxyl­ate dianions and pyridyl-terpyridine ligands bridge the Zn^II atoms, forming a ladder-like polymeric complex.

Crystal structures of four co-crystals of (E)-1,2-di(pyridin-4-yl)ethene with 4-alk­oxy­benzoic acids: 4-meth­oxy­benzoic acid–(E)-1,2-di(pyridin-4-yl)ethene (2/1), 4-eth­oxy­benzoic acid–(E)-1,2-di(pyridin-4-yl)ethene (2/1), 4-n-propoxybenzoic acid–(E)-1,2-di(pyridin-4-yl)ethene (2/1) and 4-n-but­oxy­benzoic acid–(E)-1,2-di(pyridin-4-yl)ethene (2/1)

Crystal structures of four co-crystals of (E)-1,2-di(pyridin-4-yl)ethene with 4-alk­oxy­benzoic acids have been determined. Each compound comprises two acid mol­ecules and one base mol­ecule, which are held together by O—H⋯N hydrogen bonds, forming a linear hydrogen-bonded 2:1 unit.

Crystal structure of 5-butyl­amino-3-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde obtained from a microwave-assisted reaction using caesium carbonate as catalyst

The new compound 5-butyl­amino-3-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde has been synthesized using a microwave-assisted reaction.

Bis(2-amino­pyridine)dibenzoatocobalt(II). Erratum

Erratum to Acta Cryst. (2006), E62, m1012—m1013.

N′-[Bis(benzyl­sulfan­yl)methyl­idene]benzo­hydrazide. Corrigendum

Erratum to Acta Cryst. (2012), E68, o1640–o1641.