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Preview: Forthcoming article in Acta Crystallographica Section E: Structure Reports

Forthcoming article in Acta Crystallographica Section E Crystallographic Communications

Acta Crystallographica Section E: Crystallographic Communications is the IUCr's popular open-access structural journal. It provides a simple and easily accessible publication mechanism for inorganic, metal-organic and organic crystal structure determinati


Crystal structure of a compact three-dimensional metal–organic framework based on Cs+ and (4,5-di­cyano-1,2-phenyl­ene)bis­(phospho­nic acid)
The three-dimensional metal–organic framework compound prepared from Cs+ and the organic linker 4,5-di­cyano-1,2-phenyl­ene)bis­(phospho­nic acid is based on an irregular CsO8N2 coordination center comprising a single monodentate hydro­nium O-atom donor, together with multiple bridging links to the two phospho­nate O-atom donors and to the two nitrile N-atom donors.

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

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

Channels with ordered water and bipyridine mol­ecules in the porous coordination polymer {[Cu(SiF6)(C10N2H8)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 structures of di[(μ-bromido)(η5-2-di­methyl­amino­inden­yl)di­bromido­zirconium(IV)] and bis­(η5-2-di­methyl­amino­inden­yl)di­bromido­zirconium(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 ZrIV atoms and mononuclear with two CP and two Br ligands for the ZrIV atom, respectively.

Crystal structure of catena-poly[bis­(tetra­ethyl­ammonium)[[di­aqua­(μ-dicyanamido-κN1)cobaltate(II)]-μ-dicyanamido-κ2N1:N5-[di­aqua­(μ-dicyanamido-κN1)cobaltate(II)]-di-μ-dicyanamido-κ4N1:N5] dicyanamide]
The title structure comprises a cation-templated anionic CoII-dicyanamide network composed of μ1,5-dicyanamide-bridged CoII chains inter-connected via μ1,5-dicyanamide bridges.

Crystal structure of the 1:2 co-crystal of 1,3,6,8-tetra­aza­tri­cyclo­[,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.

Crystal structure of 1,2-bis­(6-bromo-2H-benzo[e][1,3]oxazin-3(4H)-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 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 of poly[di­chlorido­(μ-2,5-di­carb­oxy­benzene-1,4-di­carboxyl­ato-κ2O1:O4)bis­[μ-4′-(pyridin-3-yl)-4,2′:6′,4′′-terpyridine-κ2N1:N4]dizinc]
Both the 2,5-di­carb­oxy­benzene-1,4-di­carboxyl­ate dianions and pyridyl-terpyridine ligands bridge the ZnII atoms, forming a ladder-like polymeric complex.

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 (nitrato-κO)bis­(1,10′-phenanthroline-κ2N,N′)copper(II) nitrate gallic acid monosolvate monohydrate
The coordination sphere of the CuII 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.

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.

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 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 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 R_{4}^{4}(24) loops.

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.

Synthesis and crystal structure of La21Cr8−2aAlbGe7−bC12 [a = 0.22 (2) and b = 0.758 (19)]
The face-centered cubic crystal structure of a new multinary chromium carbide, La21Cr8−2aAlbGe7−bC12, is composed of isolated and geometrically frustrated regular Cr tetra­hedra that are co-centered within regular C octa­hedra. These mutually separated Cr4−aC6 clusters are distributed throughout a three-dimensional framework of Al, Ge, and La.

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 MnII atoms are bridged by two carboxyl­ate anions.

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 SrOx polyhedra (x = 7 or 8) and trigonal–pyramidal TeO3 units are linked into a framework structure delimiting channels parallel to [010].

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 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 di-μ-chlorido-bis­[chlorido­bis­(1,2-dimethyl-5-nitro-1H-imidazole-κN3)copper(II)] acetonitrile tetrasolvate
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 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.

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[{CuII(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.

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 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 an HgII 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 HgII 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 HgII 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.

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)°.

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.

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).