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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 of 3-[2-(1,3-thia­zol-2-yl)diazen-1-yl]pyridine-2,6-di­amine monohydrate
The organic mol­ecule in the title hydrate shows an E configuration with respect to the azo functionality.

Synthesis and crystallographic characterization of [2,2-bis­(η5-penta­methyl­cyclo­penta­dien­yl)-3,4-bis(tri­methyl­sil­yl)-2-zircona­furan-5-one-κO5]triisobutyl­aluminium
The crystal structure is reported of a zwitterionic zirconocene complex containing a furan­one unit, namely [2,2-bis­(η5-penta­methyl­cyclo­penta­dien­yl)-3,4-bis­(tri­methyl­sil­yl)-2-zircona­furan-5-one-κO5]triiso­butyl­aluminium, in which the exocyclic carbonyl oxygen is coordinated to the aluminium atom of an Al(i-Bu)3 group.

Crystal structure and catalytic activity of tetra­kis­(μ2-ethyl 2,6-di-tert-butyl-4-methyl­phenyl­phos­phato-κ2O:O′)bis­(ethyl 2,6-di-tert-butyl-4-methyl­phenyl phosphato-κ2O,O′)dilutetium n-heptane disolvate
The title complex {Lu2[(2,6-tBu2-4-MeC6H2-O)(EtO)PO2]6}·2(n-hepta­ne) contains the binuclear [Lu2(μ-OPO)4] core and the phosphate ligands display κ2O,O′ terminal and μ2-κ1O:κ1O′ bridging coordination modes. It demonstrates good catalytic activity in acrylo­nitrile polymerization.

Crystal water as the mol­ecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexa­hydrate
This co-crystal structure consists of three caffeine mol­ecules and one gallic acid mol­ecule as well as six hydrate water mol­ecules per formula unit. It can be described as being composed of two types of mol­ecular layers connected via hydrogen-bonding inter­actions to solvent water. The two layers stack in an alternate manner between layers consisting solely of caffeine mol­ecules and layers of caffeine and gallic acid mol­ecules.

Tris[2,2,6,6-tetra­methyl-8-(tri­methyl­sil­yl)benzo[1,2-d;4,5-d′]bis­(1,3-di­thiol)-4-yl]methanol diethyl ether monosolvate
The title compounds is a precursor of a stable tri­aryl­methyl radical used in EPR-spectroscopy. It's structure features a propeller-like conformation of the phenyl rings and a sterically crowded geometry at the central carbon.

Crystal structure of 2,3-bis­(4-methyl­phen­yl)benzo[g]quinoxaline
The synthesis and crystal structure of 2,3-di-p-tolyl­benzo[g]quinoxaline, a potential ligand for OLED IrIII complexes, are reported.

Cs[Tf2N]: a second polymorph with a layered structure
The structure of the title ionic liquid is layered, with caesium and oxygen atoms forming the center of the layers and fluorine atoms forming the surface of the layers.

2-Oxo-2H-chromen-7-yl 4-tert-butyl­benzoate
The structure of a coumarin ester is reported and compared with the results of a quantum chemical calculation. In the crystal, inter­molecular C—H⋯O contacts generate an infinite C(6) chain along the b axis. C=O⋯π and π–π stacking inter­actions also occur. Hirshfeld surface analysis was used to confirm and qu­antify the supra­molecular inter­actions.

Crystal structures of two isotypic lanthanide(III) complexes: tri­aqua­[2,6-di­acetyl­pyridine bis­(benzoyl­hydrazone)]methano­llanthanide(III) trichloride methanol disolvates (LnIII = Tb and Dy)
Two isotypic complexes of TbIII and DyIII with the ligand 2,6-di­acetyl­pyridine bis­(benzoyl­hydrazone) have been synthesized and structurally characterized.

Crystal structures of 5,12-dimethyl-1,4,8,11-tetra­aza­cyclo­tetra­decane cobalt(III) mono-phenyl­acetyl­ide and bis-phenyl­acetyl­ide
The crystal structures presented herein consist of two positively charged CoIII(DMC) acetyl­ide complexes that take on a pseudo-octa­hedral symmetry and can be synthesized under weak-base conditions.

Crystal structure of calcium perchlorate anhydrate, Ca(ClO4)2, from laboratory powder X-ray diffraction data
The crystal structure of anhydrous Ca(ClO4)2 crystallizes isotypically with Ca(AlD4)2.

Synthesis, crystal structure and catalytic activity in reductive amination of di­chlorido­(η6-p-cymene)(2′-di­cyclo­hexyl­phosphanyl-2,6-di­meth­oxy­biphen­yl-κP)ruthenium(II)
The synthesis, crystal structure and catalytic activity in reductive amination reactions of a new ruthenium complex are described.

(E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study
In the crystal, mol­ecules are connected into chains along [100] via weak C—H⋯π inter­actions. The observed band gap of 3.03 eV is in excellent agreement with that (3.07 eV) calculated using density functional theory (DFT) at the B3LYP/6–311++G(d,p) level. The Hirshfeld surface analysis indicates a high percentage of C⋯H/H⋯C (41.2%) contacts in the crystal.

Structural characterization and Hirshfeld surface analysis of a CoII complex with imidazo[1,2-a]pyridine
The title complex [CoL2Cl2] (L = imidazo[1,2-a]pyridine) exhibits a supra­molecular-layered assembly through π–π stacking inter­actions. The overall inter­molecular inter­actions involved in the structure have been qu­anti­fied and fully described by Hirshfeld surface analysis.

Crystal structures of two new 3-(2-chloro­eth­yl)-r(2),c(6)-diarylpiperidin-4-ones
The syntheses and crystal structures of 3-(2-chloro­eth­yl)-r-2,c-6-di­phenyl­piperidin-4-one C19H20ClNO and 3-(2-chloro­eth­yl)-r-2,c-6- bis­(p-fluoro­phen­yl)piperidin-4-one C19H18ClF2NO are described.

Crystal structure of De­hydro­dieugenol B methyl ether, a neolignan from Nectandra leucantha Nees and Mart (Lauraceae)
In the title compound,the aromatic rings lie almost perpendicular to each other and the allyl side chains show similar configurations. In the crystal, mol­ecules are connected by two C—H⋯O hydrogen bonds, forming undulating layers lying parallel to the bc plane.

Crystal structure of (2-{[(8-aminona­phthalen-1-yl)imino]­meth­yl}-4,6-di-tert-butyl­phenolato-κ3N,N′,O)bromido­nickel(II)
The coordination environment of the NiII atom is slightly distorted square planar, whereas the appearance of the whole mol­ecule is twisted.

Naloxegol hydrogen oxalate displaying an hydrogen-bonded layer structure
Nodes representing hydrogen-bonded naloxegol and hemioxalate units form a 3,5-connected net which has the 3,5 L50 topology.

Crystal structures and anti­oxidant capacity of (E)-5-benz­yloxy-2-{[(4-chloro­phen­yl)imino]­meth­yl}phenol and (E)-5-benz­yloxy-2-({[2-(1H-indol-3-yl)eth­yl]iminium­yl}meth­yl)phenolate
The title Schiff base compounds, (I) and (II), were synthesized via the condensation reaction of 2-amino-4-chloro­phenol for (I), and 2-(2,3-di­hydro-1H-indol-3-yl)ethan-1-amine for (II), with 4-benz­yloxy-2-hy­droxy­benzaldehyde. In both compounds, there is an intra­molecular hydrogen bond forming an S(6) ring motif; an O—H⋯O hydrogen bond in (I), but a charge-assisted N+—H⋯O− hydrogen bond in (II).

Crystal structure of bis­(diiso­propyl­ammonium) cis-di­iodido­bis­(oxolato-κ2O1,O2)stannate(IV)
The packing of the title mol­ecular salt features N—H⋯O and bifurcated N—H⋯(O,O) hydrogen bonds, which generate [10-1] chains.

Crystal structure of [2,13-bis­(acetamido)-5,16-dimethyl-2,6,13,17-tetra­aza­tri­cyclo­[,12]docosane-κ4N]silver(II) dinitrate from synchrotron X-ray data
The title compound, [Ag(C24H46N6O2)](NO3)2, has a square-planar geometry with the nitrate anions on general sites. The macrocycle adopts the trans-III conformation. The crystal packing is stabilized by hydrogen-bonding inter­actions among the N–H groups of the macrocycle and its actetamide substituents, with the O atoms of the nitrate anions and of an acetamide group as the acceptor atoms.

Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxa­diazole]-5,5′-di­yl)bis­(1H-tetra­zol-1-olate) with five different cations
In energetic materials, the crystal density is an important parameter that affects the performance of the material. When making ionic energetic materials, the choice of counter-ion can have detrimental or beneficial effects on the packing, and therefore the density, of the resulting energetic crystal. Presented herein are a series of five ionic energetic crystals, all containing the 5,5′-(3,3′-bi[1,2,4-oxa­diazole]-5,5′-di­yl)bis­(1H-tetra­zol-1-olate) dianion.

Crystal structure of aqua­chlorido­(nitrato-κ2O,O′)[1-(pyridin-2-yl-κN)-2-(pyridin-2-yl­methyl­idene-κN)hydrazine-κN2]manganase(II)
The asymmetric unit comprises a discrete mol­ecule in which the cation MnII is hepta­coordinated. The environment around the cation is an almost perfect penta­gonal bipyramid. In the crystal, extensive hydrogen bonding leads to a three-dimensional framework.

Synthesis and crystal structures of 2-bromo-1,3-di­methyl­imidazolium iodides
Short C—Br⋯I inter­actions and C—H⋯I hydrogen bonds are observed in the title compounds.

Crystal structure and Hirshfeld analysis of trans-bis­(5-fluoro­indoline-2,3-dione 3-oximato-κ2O2,N3)-trans-bis­(pyridine-κN)copper(II)
The crystal structure and the Hirshfeld surface analysis of a 5-fluoro­isatin 3-oxime and copper(II) complex are reported. In the crystal, the centrosymmetric complexes are linked by hydrogen bonding into a three-dimensional network. This work is the second report in the literature of a crystal structure with isatin 3-oxime derivatives acting as ligands (for metal complexes).

Crystal structure and Hirshfeld surface analysis of di­aqua­bis­(N,N-di­ethyl­nicotinamide-κN1)bis­(2,4,6-tri­methyl­benzoato-κO)manganese(II)
The MnII complex is centrosymmetric and the mol­ecules are linked by O—H⋯O and C—H⋯O hydrogen bonds into the three-dimensional supra­molecular network.

Crystal structure of (20S)-21-[4-(2-hy­droxy­propan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methyl­pent­yl)-5-pregnen-3β-ol with an unknown solvate
In the title analogue of cholesterol, a new chain including an inter­mediate triazole and a tertiary hydroxyl group in the terminal position has been added at position 20, inducing a change in its stereochemistry.

Crystal structure of 2-oxopyrrolidin-3-yl 4-(2-phenyl­diazen-1-yl)benzoate
The crystal preparation and structure of a cyclic derivative of γ-amino­butyric acid, GABA, is reported.

Crystal structure and Hirshfeld surface analysis of 3-cyano­phenyl­boronic acid
In the title boronic acid derivative, the mean plane of the –B(OH)2 group is twisted by 21.28 (6)° relative to the cyano­phenyl ring mean plane. In the crystal, mol­ecules are linked by O—H⋯O and O—H⋯N hydrogen bonds, forming chains propagating along [101].

Crystal structure and Hirshfeld surface analysis of bis­(2,6-di­amino­pyridinium) tetra­chlorido­cobaltate(II)
The crystal structure of the title mol­ecular salt features N—H⋯Cl and C—H⋯Cl hydrogen bonds and π–π inter­actions; Hirshfeld surface analysis and fingerprint plots are reported.

Crystal structure of catena-poly[[di­iodidomer­cury(II)]-μ-2,2′-di­thio­bis­(pyridine N-oxide)-κ2O:O′]Dedicated to Professor Peter Imming on the occasion of his 60th birthday.
In the title compound, HgI2 units are joined by 2,2′-di­thio­bis­(pyridine N-oxide) spacer ligands in a μ-κ2O:O′ coordination mode, resulting in a one-dimensional coordination polymer extending in the [010] direction.

Crystal structure of diaphorin methanol monosolvate isolated from Diaphorina citri Kuwayama, the insect vector of citrus greening disease
`Candidatus Profftella armatura' a bacterial endosymbiont of D. citri, biosynthesizes diaphorin, which is a hybrid polyketide–nonribosomal peptide comprising two highly substituted tetra­hydro­pyran rings joined by an N-acyl aminal bridge. The relative configurations of three out of its nine stereogenic centers, which could not be determined by NMR, were assigned based on the crystal structure.

Crystal structure of a supra­molecular lithium complex of p-tert-butyl­calix[4]arene
The crystal structure of a supra­molecular lithium complex of p-tert-butyl­calix[4]arenehas been reported and analyzed. Different from the majority of calixarene–alkali metal complexes, which are formed by direct coordination of the metal cation to the calixarene hy­droxy groups, this complex is stabilized by an inter­play of weak inter­actions involving the methanol mol­ecules surrounding the metal, giving rise to a second-sphere coordination supra­molecular assembly.

Hydrogen bonds and π–π inter­actions in two new crystalline phases of methyl­ene blue
Two unprecedented solid phases of methyl­ene blue (MB+), viz. 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium chloride dihydrate and 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium bis­ulfite, have been obtained and structurally characterized. The effective absence of hydrogen-bond donors in the second compound has important consequences on the stacking geometry and supra­molecular inter­actions of the MB+ ions, which are analysed by Hirshfeld fingerprint plots.

An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxyl­ate mol­ecular salts
Hydrogen-bonded ladders typically encountered in ammonium carboxyl­ate salts did not form in the presence of a pyridine acceptor group.

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 packing analysis of in situ cryocrystallized 2,2,2-tri­fluoro­aceto­phenone
In this present study, the crystal structure of 2,2,2-tri­fluoro­aceto­phenone (TFAP) is determined using in situ cryocrystallization techniques. The main objective of this work is to study its crystal packing associated with the various inter­molecular inter­actions, along with a detailed comparison with the features of substituted analogs. It is inter­esting to note how the chemical substitution of different functional groups influences the crystal packing, the electronic environment of the mol­ecule and the nature of the various inter­molecular inter­actions.