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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, thermal and fluorescence properties of 2,2′:6′,2′′-terpyridine-1,1′,1′′-triium tetra­chlorido­nickelate(II) chloride
The synthesis, and structural determination of 2,2′:6′,2′′-terpyridine-1,1′,1′′-triium tetra­chlorido­nickelate(II) chloride are reported. The crystal structure features N—H⋯Cl and C—H⋯Cl hydrogen bonds and Ni—Cl⋯π ring inter­actions.

Crystal structures of three ortho-substituted N-acyl­hydrazone derivatives
The effect of the nature of substitutions on the structural parameters and hydrogen-bonding inter­actions in N-acyl­hydrazone derivatives has been studied by synthesizing and determining the crystal structures of three ortho-substituted N-acyl­hydrazone derivatives, namely (E)-N-{2-[2-(2-chloro­benzyl­idene)hydrazin­yl]-2-oxoeth­yl}-4-methyl­benzene­sulfonamide (I), (E)-N-{2-[2-(2-methyl­benzyl­idene)hydrazin­yl]-2-oxoeth­yl}-4-methyl­benzene­sulfonamide (II) and (E)-N-{2-[2-(2-nitro­benzyl­idene)hydrazin­yl]-2-oxoeth­yl}-4-methyl­benzene­sulfonamide (III).

Crystal structure of a di­aryl­carbonate: 1,3-phenyl­ene-bis­(di­phenyl­carbonate)
The whole mol­ecule of the title di­aryl­carbonate is generated by mirror symmetry, the mirror bis­ecting the central benzene ring, and the carbonate groups adopt an s-cis-s-cis conformation. In the crystal, there are only weak C—H⋯O hydrogen bonds and offset π–π inter­actions present.

Crystal structure of mer-tris­{2,6-di­fluoro-3-[5-(2-fluoro­phen­yl)pyridin-2-yl-κN]pyridin-4-yl-κ2C4]iridium(III) di­chloro­methane hemisolvate n-hexane hemisolvate
Iridium(III) complexes based on 2,3′-bi­pyridine ligands are known to exhibit strong emission from blue to green that makes them of inter­est for organic light-emitting diodes and organic lighting uses. In the title compound, the IrIII ion adopts a distorted octa­hedral coordination environment defined by three C,N-chelating 2,6-di­fluoro-3-[5-(2-fluoro­phen­yl)pyridin-2-yl]pyridin-4-yl ligands in a meridional manner. In the crystal, inter­molecular C—H⋯F and C—H⋯π hydrogen bonds, as well as inter­molecular C—F⋯π inter­actions, are present, leading to a two-dimensional network.

Crystal structure of bis­{μ2-2,2′-[(4,10-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane-1,7-di­yl)bis(meth­yl­ene)]bis­(4-oxo-4H-pyran-3-olato)}dicobalt­calcium bis­(perchlorate) 1.36-hydrate
The title compound is a new heterotrinuclear CoII–CaII–CoII dimer of L1. L1 undergoes a cobalt-driven preorganization, leading to the formation of an electron-rich area able to host a hard metal ion such as CaII. In the dimer, two neutral [Co(H–2L1)] moieties, held together by the CaII ion, are rotated by 90°. The trinuclear complexes form layers perpendicular to the c axis; the perchlorate anions are located between the layers and inter­act with the complexes, as well as the lattice water mol­ecules.

An exploration of O—H⋯O and C—H⋯π inter­actions in a long-chain-ester-substituted phenyl­phenol: methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
The superstructure of 4-(9-methyl­oxycarbonyl­non­yloxy)phenyl­phenol is dominated by O—H⋯O and C—H⋯O hydrogen-bonding and C—H⋯π inter­actions. Hirshfeld surface, fingerprint plot, inter­action energy and energy framework analyses were used to explore the nature and strength of the inter­molecular inter­actions.

Crystal structure of cis-1-phenyl-8-(pyridin-2-ylmeth­yl)dibenzo[1,2-c:2,1-h]-2,14-dioxa-8-aza-1-borabi­cyclo­[4.4.0]deca-3,8-diene
The present work describes the synthesis and crystal structure of the new B-phenyl­oxaza­borocine, C26H23BN2O2. The title compound adopts a zwitterionic form with a significant intra­molecular N→B dative bond and inter­molecular C—H⋯O inter­actions connecting mol­ecules parallel to the b axis.

Buthalital and methitural – 5,5-substituted derivatives of 2-thio­barbituric acid forming the same type of hydrogen-bonded chain
In the title structures, each mol­ecules is connected to two other mol­ecules via four N—H⋯O hydrogen bonds, resulting in a chain with a sequence of R_{2}^{2}(8) rings.

Crystal structures of 2,6-di­bromo-4-methyl­benzo­nitrile and 2,6-di­bromo-4-methyl­phenyl isocyanide
The title crystals are isomorphous, with tetra­meric Br⋯Br contacts as the principal packing inter­action. No CN⋯Br or NC⋯Br contacts are observed.

Crystal structure of a zigzag CoII coordination polymer: catena-poly[[di­chlorido­bis­(methanol-κO)cobalt(II)]-μ-bis­(pyridin-3-ylmeth­yl)sulfane-κ2N:N′]
In the title compound, each CoII ion is coordinated by two pyridine N atoms from two individual dipyridyl ligands, two methanol O atoms and two chloride anions in an elongated octa­hedral geometry. Each dipyridyl ligand links two CoII ions, forming infinite zigzag chains.

Stoichiometric and polymorphic salt of imidazolium picrate monohydrate
An aqueous 1:1 co-crystal salt formed from imidazole and picric acid was obtained in methanol solution. A three-dimensional hydrogen-bonded network is formed in the crystal by N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds and is further consolidated by π–π stacking inter­actions between pairs of imidazolium cations and picrate anions.

Formation and structural characterization of a europium(II) mono(scorpionate) complex and a sterically crowded pyraza­bole
Reaction of EuI2(THF)2 with K[HB(3,5-iPr2pz)] (= KTpiPr2, pz = pyrazol­yl) afforded the new europium(II) scorpionate complex (KTpiPr2)(3,5-iPr2pzH)2EuIII (1) in addition to the sterically crowded pyraza­bole derivative trans-{(3,5-iPr2pz)HB(μ-3,5-iPr2pz)}2 (2) which were both structurally characterized through X-ray diffraction.

Deca­chloro­cyclo­penta­silanes coordinated by pairs of chloride anions, with different cations, but the same solvent mol­ecules
The planar deca­chloro­cyclo­penta­silane rings in the title compounds are coordinated by two chloride ions to generate inverse-sandwich complexes.

Crystal structures of salen-type ligands 2-[(1E)-({1-(3-chloro­phen­yl)-2-[(E)-(2-hy­droxy­benzyl­idene)amino]­prop­yl}imino)­meth­yl]phenol and 2-[(1E)-({1-(4-chloro­phen­yl)-2-[(E)-(2-hy­droxy­benzyl­idene)amino]­prop­yl}imino)­meth­yl]phenol
The title compounds are differing only by the position of the chlorine atom in the benzene ring. The mol­ecular structures are very similar, except for the relative position of the hy­droxy­phenyl rings.

A new monoclinic polymorph of N-(3-methyl­phen­yl)eth­oxy­carbo­thio­amide: crystal structure and Hirshfeld surface analysis
Two mol­ecules comprise the asymmetric unit in the title thio­amide mol­ecule, each of which exists as the thioamide–thione tautomer. In the crystal, the mol­ecules assemble via an eight-membered thio­amide {⋯SCNH}2 synthon to form dimeric aggregates.

Crystal structure of aqua­(1H-pyrazole-κN2)(pyridine-2,6-di­carboxyl­ato-κ3O2,N,O6)copper(II) dihydrate
The synthesis and crystal structure of tridentate pyridine-2,6-di­carboxyl­ate CuII complex with a heterocyclic pyrazole ligand, a potential candidate for metal catalysts, are reported. The CuII atom is coordinated by three O atoms and two N atoms, provided by a tridentate pyridine-2,6-di­carboxyl­ate, one pyrazole and one water ligand, forming a slightly distorted square-pyramidal geometry.

Crystal structure of poly[[μ3-(S)-2-amino-3-hydroxy­propano­ato]-cis-di-μ-chlorido-caesium­palladium(II)]
This compound was previously shown to have anti­cancer activity in rodent test systems and recently found to have anti­fungal activity. The Pd centre is in a square-planar coordination environment with two chlorine atoms in cis positions and the remaining two coordination sites being coordinated by N and O atoms from deprotonated l-serine. Each of the Cs cations shows ninefold coordination with six chlorine and three O atoms resulting in a coordination environment that is similar to the well known Cs2SO4 structure.

A one-dimensional HgII coordination polymer based on bis­(pyridin-3-ylmeth­yl)sulfane
The reaction of HgII with the bridging ligand bis­(pyridin-3-ylmeth­yl)sulfane afforded a one-dimensional zigzag chain polymeric structure, with the charge balanced by two coordinated chloride anions. C—H⋯Cl hydrogen bonds and Hg—Cl⋯π inter­actions, together with C—H⋯π hydrogen bonds, stabilize the crystal structure.

Crystal structure of BaMn2(AsO4)2 containing discrete [Mn4O18]28− units
BaMn2(AsO4)2 was isolated from a high-temperature halide flux. Its crystal structure is characterized by infinite sheets made up of AsO4 units and distorted MnO6 octa­hedra while barium cations inter­leave successive sheets. The layered framework comprises weakly inter­acting [Mn4O18]28− tetra­meric units. These units in the neighboring layer are separated from each other by 6.614 (2) Å (Mn⋯Mn distance).

Crystal structure of poly[[di-μ3-acetato-tetra­aqua­bis­(μ2-cyclo­hexane-1,4-di­carboxyl­ato)dilanth­an­um(III)] dihydrate]
The title compound is a binuclear lanthanum(III) complex having each metal ion in deca­coordination with oxygen atoms from 1,4-chdc2− ligands, acetate groups and coordinated water mol­ecules to form a distorted bicapped square anti­prismatic geometry. The strong inter­molecular O–H⋯O and weak C–H⋯O inter­actions lead to the construction of a three-dimensional supra­molecular architecture.

Crystal structures of two (Z)-2-(4-oxo-1,3-thia­zolidin-2-yl­idene)acetamides
The crystal structures of two (oxo­thia­zolidin-2-yl­idene)acetamides, namely (Z)-2-[2-(morpholin-4-yl)-2-oxo­ethyl­idene]thia­zolidin-4-one and (Z)-N-(4-meth­oxy­phen­yl)-2-(4-oxo­thia­zolidin-2-yl­idene)acetamide are described and compared with a related structure.

Crystal structures of two 1:2 dihydrate compounds of chloranilic acid with 2-carb­oxy­pyridine and 2-carb­oxy­quinoline
Crystal structures of hydrogen-bonded 1:2 dihydrate compounds of chloranilic acid with 2-carb­oxy­pyridine (I) and 2-carb­oxy­quinoline (II) have been determined at 180 and 200 K, respectively. The base mol­ecule in (I) is disordered over cationic and twitterionic states, while that in (II) is in a twitterionic form. In each crystal, the three components are linked by O—H⋯O and N—H⋯O hydrogen bonds, forming a layer structure.

Crystal structures of 1-hy­droxy-4-prop­yloxy-9,10-anthra­quinone and its acetyl derivative
The title compounds were synthesized from the commercially available dye quinizarin. In both compounds, the anthra­quinone frameworks are close to planarity but there is a large difference in the conformation of the prop­yloxy group.

Crystal structures of (E)-1-{3-[(5-fluoro-2-hy­droxy­benzyl­idene)amino]­phen­yl}ethanone and of a fourth polymorph of (E)-1-{3-[(2-hy­droxy-3-meth­oxy­benzyl­idene)amino]­phen­yl}ethanone
The mol­ecules of the title compounds are effectively planar, apart from the methyl H atoms. In the crystals, C—H⋯O hydrogen bonds link the mol­ecules into chains in one compound and into sheets in the other.

Crystal structure of r-1,c-2-dibenzoyl-t-3,t-4-bis­(2-nitro­phen­yl)cyclo­butane
The title mol­ecule is a tetra­substituted truxinic-type cyclo­butane derivative with a central ring that is almost planar despite of being placed in a general position. The mol­ecular structure of the dimer shows that the four benzene rings of the substituents are oriented in such a way that potential steric hindrance is minimized, whilst allowing some degree of inter­molecular π–π inter­actions for crystal stabilization.

Crystal structure of (1S,4S)-2,5-diazo­niabi­cyclo[2.2.1]heptane dibromide
The mol­ecular structure of the 2,5-di­aza­bicyclo­[2.2.1]heptane parent ring has been characterized for the first time. The asymmetric unit contains two crystallographically independent cages of 2,5-di­aza­bicyclo­[2.2.1]heptane, each cage being protonated at the two nitro­gen sites. The overall charge balance is maintained by four crystallogrphically independent bromide ions. In the crystal, the components of the structure are linked via a complex three-dimensional network of N—H⋯Br hydrogen bonds.

Nitro­sonium complexation by the tetra­phospho­nate cavitand 5,11,17,23-tetra­methyl-6,10:12,16:18,22:24,4-tetra­kis­(phenyl­phospho­nato-κ2O,O)resorcin(4)arene
Resorcinarene-based tetra­phospho­nate cavitands are versatile mol­ecular receptors which combine a π-basic aromatic cavity with hydrogen-bond acceptor groups at their upper rim. Their complexation properties span from neutral mol­ecules to cationic species, and have been extensively studied both in solution and in the solid state. In this paper, we report the NMR solution studies and the crystal structure of a new supra­molecular complex between a tetra­phospho­nate cavitand and the nitrosyl cation NO+. The cation is disordered over two equivalent positions, and inter­acts with two adjacent P=O groups at the upper rim of the cavitand through a dipole–charge inter­action.

Crystal structure of N-[6-amino-5-(benzo[d]thia­zol-2-yl)-3-cyano-4-methyl­sulfanyl-2-oxo-1,2-di­hydro­pyridin-1-yl]-4-methyl­benzene­sulfonamide di­methyl­formamide monosolvate
In the title compound, the toluene­sulfonamide ring and the combined ring system involving the pyridone and benzo­thia­zole rings subtend an inter­planar angle of 39.86 (4)°. The pyridone and benzo­thiazyl rings are linked by an intra­molecular N—Hamine⋯Nthia­zole hydrogen bond. The mol­ecules are linked by hydrogen bonds and an S⋯O contact to form layers parallel to the bc plane.

Crystal structure of diethyl 3,3′-[(2,4-di­chloro­phen­yl)methyl­idene]bis­(1H-indole-2-carboxyl­ate)
In the title compound, the two indole ring systems are approximately perpendicular to one another, making a dihedral angle of 80.9 (5)°. In the crystal, pairs of N—H⋯O hydrogen bonds link the mol­ecules into inversion dimers and these are further linked by N—H⋯O and hydrogen bonds and short Cl—Cl contacts into supra­molecular chains.

Crystal structure of (1S,2R)-2-hy­droxy-1,2-di­phenyl­ethan-1-aminium (S)-2-aza­niumyl­butane­dioate monohydrate
The title diastereomeric salt, formed between 2-amino-1,2-di­phenyl­ethanol (ADE) and aspartic acid (ASP), crystallizes as a monohydrate. In the crystal, the ASP anions are linked via N—H⋯O hydrogen bonds to form a 21 helix along the b-axis direction.

Crystal structure and Hirshfeld surface analysis of (2E,2′E)-3,3′-(1,4-phenyl­ene)bis­[1-(2,4-di­fluoro­phen­yl)prop-2-en-1-one]
The asymmetric unit of the title compound consists of one and a half bis­chalcone mol­ecules. In the crystal, mol­ecules are linked into a three-dimensional network by C—H⋯F and C—H⋯O hydrogen bonds, some of the C—H⋯F links being unusually short (< 2.20 Å). Hirshfeld surface analyses are presented and discussed.

Crystal structure of the BaII-based CoII-containing one-dimensional coordination polymer poly[[aqua{μ4-2,2′-[(4,10-dimethyl-1,4,7,10-tetra­aza­cyclo­dodecane-1,7-di­yl)bis(methylidene)]bis­(4-oxo-4H-pyran-3-olato)}­perchloratocobaltbarium] perchlorate]
A barium-μ2-oxygen motif develops along the a axis, connecting symmetry-related dinuclear BaII–CoII cationic fragments in a wave-like chain, forming a one-dimensional metal coordination polymer. Non-coordinating ClO4− anions are located in the space between the chains in this first example of a macrocyclic ligand forming a BaII-based one-dimensional coordination polymer, containing CoII ions surrounded by a N4O2 donor set.

Crystal structure of the formal 20 electron zirconocene penta­fulvene complex Cp2Zr(η5,η1-adamantyl­idene­penta­fulvene):toluene:n-hexane = 1:0.125:0.125
The mol­ecular and crystal structure of a formal 20 electron zirconium(IV) complex bearing two cyclo­penta­dienyl and one sterically demanding penta­fulvene ligand is reported in which the penta­fulvene is bound in an η5:η1 manner. The complex crystallizes together with toluene and n-hexane in a ratio of 1:0.125:0.125.

Synthesis and crystal structure of a new pyridinium bromide salt: 4-methyl-1-(3-phen­oxy­prop­yl)pyridinium bromide
The simple synthesis and crystal structure of a new pyridinium bromide salt, 4-methyl-1-(3-phen­oxy prop­yl)pyridinium bromide, are reported. The C–H⋯Br− inter­actions have an effect on the NMR signals of the ortho- and meta-pyridinium protons.