Synthesis, mol-ecular and crystal structures of 4-amino-3,5-di-fluoro-benzo-nitrile, ethyl 4-amino-3,5-di-fluoro-benzoate, and diethyl 4,4'-(diazene-1,2-di-yl)bis-(3,5-di-fluoro-benzoate).

The crystal structures of two inter-mediates, 4-amino-3,5-di-fluoro-benzo-nitrile, CHFN (), and ethyl 4-amino-3,5-di-fluoro-benzoate, CHFNO (), along with a visible-light-responsive azo-benzene derivative, diethyl 4,4'-(diazene-1,2-di-yl)bis-(3,5-di-fluoro-benzoate), CHFNO (), obtained by four-step synthetic procedure, were studied using single-crystal X-ray diffraction. The mol-ecules of and demonstrate the quinoid character of phenyl rings accompanied by the distortion of bond angles related to the presence of fluorine substituents in the 3 and 5 () positions. In the crystals of and , the mol-ecules are connected by N-H⋯N, N-H⋯F and N-H⋯O hydrogen bonds, C-H⋯F short contacts, and π-stacking inter-actions.

A 1:1 flavone cocrystal with cyclic trimeric perfluoro--phenyl-enemercury.

The title compound, systematic name tris-(μ-perfluoro--phenyl-ene)(μ-3-phenyl-4-chromen-4-one)--trimercury, [Hg(CF)(CHO)], crystallizes in the monoclinic 2/ space group with one flavone (FLA) and one cyclic trimeric perfluoro--phenyl-enemercury (TPPM) mol-ecule per asymmetric unit. The FLA mol-ecule is located on one face of the TPPM acceptor and is linked in an asymmetric coordination of its carbonyl oxygen atom with two Hg centers of the TPPM macrocycle. The angular-shaped complexes pack in zigzag chains where they stack two alternating TPPM-TPPM and FLA-FLA stacking patterns.

Crystal structure and characterization of a new one-dimensional copper(II) coordination polymer containing a 4-amino-benzoic acid ligand.

A Cu coordination polymer, -poly[[[aqua-copper(II)]-bis-(μ-4-amino-benz-o-ato)-κ :;κ :] monohydrate], {[Cu(ABA)(HO)]·HO} (ABA = -amino-benzoate, CHNO ), was synthesized and characterized. It exhibits a one-dimensional chain structure extended into a three-dimensional supra-molecular assembly through hydrogen bonds and π-π inter-actions. While the twinned crystal shows a metrically ortho-rhom-bic lattice and an apparent space group , the true symmetry is monoclinic (space group 2/), with disordered Cu atoms and mixed roles of water mol-ecules (aqua ligand/crystallization water).

Bis(2-, 3-, 4-carboxyethylpyridinium) hexafluorosilicates as potential caries prophylactic agents.

Interaction of 2-, 3-, 4-carboxyethylpyridines (L1, L2, L3) with fluorosilicic acid results in the corresponding bis(pyridinium) hexafluorosilicates I-III, characterized by elemental analysis, IR, H, F nuclear magnetic resonance (NMR), and mass spectrometry, solubility data, and X-ray crystallography. Crystallographic data: Fdd2, Z = 8, a = 28.610(2) Å, b = 18.

From 1D to 2D Cd(II) and Zn(II) Coordination Networks by Replacing Monocarboxylate with Dicarboxylates in Partnership with Azine Ligands: Synthesis, Crystal Structures, Inclusion, and Emission Properties.

Eight mixed-ligand coordination networks, [Cd(2-aba)(NO)(4-bphz)]·n(dmf) (), [Cd(2-aba)(4-bphz)]·0.75n(dmf) (), [Cd(seb)(4-bphz)]·n(HO) (), [Cd(seb)(4-bpmhz)]·n(HO) (), [Cd(hpa)(3-bphz)] (), [Zn(1,3-bdc)(3-bpmhz)]·n(MeOH) (), [Cd(1,3-bdc)(3-bpmhz)] ·0.5n(HO)·0.

Extrinsic Heavy Metal Atom Effect on the Solid-State Room Temperature Phosphorescence of Cyclic Triimidazole.

Four coordination compounds [Zn (CH COO) (H O) ](TT) [Cd(H O) ](ClO ) (TT) , [Cd(H O) ](BF ) (TT) , [Zn(H O) ](BF ) (TT) (1-4) accommodating the crystallization induced emissive triimidazo[1,2-a:1',2'-c:1'',2''-e][1,3,5]triazine (TT) as a guest in their crystal lattice are isolated and fully photophysically and structurally characterized. Their emission properties are compared with those of afterglow TT and interpreted taking into account the heavy atom effect and crystal packing similarities and differences. In the case of 1, due to the closeness of the TT H-aggregates arrangement with that of the phosphor's pure phase, the observed intensification of the phosphorescent emission at the expense of the prompt one is attributed to the extrinsic heavy atom effect of Zn.

Partial in Situ Reduction of Copper(II) Resulting in One-Pot Formation of 2D Neutral and 3D Cationic Copper(I) Iodide-Pyrazine Coordination Polymers: Structure and Emissive Properties.

On the way to copper(I) iodide coordination polymers with specific luminescent properties, the in situ reduction of Cu(II) in the presence of KI and bidentate N-heteroatomic ligand, either pyrazine (pyz) or 4,4'-bipyridine (bpy), resulted in one two-dimensional and two three-dimensional new coordination networks. Starting from Cu(NO)·3HO in the presence of pyz, successive precipitation of known yellow [(CuI)(pyz)], new orange [CuI(pyz)], and new dark blue {[Cu(pyz)]·I} polymeric solids was observed. Starting from the same salt in the presence of bpy resulted in the successive precipitation of known yellow [(CuI)(bpy)] and new brown {[Cu(NO)(bpy)]·I·(dmf·HO)} coordination polymers.

Crystal structure of poly[bis-(ammonium) [bis-(μ4-benzene-1,3,5-tri-carboxyl-ato)dizincate] 1-methyl-pyrrolidin-2-one disolvate].

The title three-dimensional metal-organic framework (MOF) compound, {(NH4)2[Zn2(C9H3O6)2]·2C5H9NO} n , features an anionic framework constructed from Zn(2+) cations and benzene-1,3,5-tri-carboxyl-ate (BTC) organic anions. Charge balance is achieved by outer sphere ammonium cations formed by degradation of di-n-butyl-amine in the solvothermal synthesis of the compound. Binuclear {Zn2(COO)2} entities act as the framework's secondary building units.

Crystal structure of a polymeric calcium levulinate dihydrate: catena-poly[[di-aqua-calcium]-bis-(μ2-4-oxo-butano-ato)].

In the title calcium levulinate complex, [Ca(C5H7O3)2(H2O)2] n , the Ca(2+) ion lies on a twofold rotation axis and is octa-coordinated by two aqua ligands and six O atoms from four symmetry-related carboxyl-ate ligands, giving a distorted square-anti-prismatic coordination stereochemistry [Ca-O bond-length range = 2.355 (1)-2.599 (1) Å].

A one-dimensional coordination polymer based on Cu3-oximato metallacrowns bridged by benzene-1,4-dicarboxylato ligands: structure and magnetic properties.

A one-dimensional linear coordination polymer {[Cu3(μ3-OH)(2-pyao)3(bdc)]·6(H2O)}n () composed of trinuclear [Cu3(μ3-OH)(2-pyao)3](2+) metallacrown cores bridged by bis-carboxylato linkers has been obtained by treatment of copper(ii) fluoride with pyridine-2-aldoxime (2-pyaoH) ligand and benzene-1,4-dicarboxylic acid (H2bdc). Magnetic susceptibility measurements show strong antiferromagnetic interactions between Cu(ii) centers within the trinuclear metallacrown core with J = -430 cm(-1).

Halogen impact into new oxonium benzo-crown ether complexes with tetrachloro- and tetrabromoaurates(III).

Five oxonium tetrahalogenaurate(III) (Hal = Cl, Br) benzo-crown ether (BCE) complexes are prepared and reported. The new compounds are [(H3O)(B18C6)(0.58)(4'-Cl-B18C6)0.

Di-aqua-bis-(pyridine-2-carboxyl-ato-κ(2) N,O)zinc di-methyl-formamide hemisolvate.

In the title compound, [Zn(C6H4NO2)2(H2O)2]·0.5C3H7NO, the Zn(II) ion is coordinated in a distorted octa-hedral N2O4 environment by two N,O-chelating pyridine-2-carboxyl-ate ligands and two cis water mol-ecules. The chelating pyridine-2-carboxyl-ate ligands create two five-membered Zn/N/C/C/O rings, which form a dihedral angle of 86.

Pyridine-4-carbaldehyde-fumaric acid (2/1).

In the title co-crystal, 2C6H5NO·C4H4O4, two crystallographically different hydrogen-bonded trimers are formed, one in which the components occupy general positions, and one generated by an inversion centre. This results in the uncommon situation of Z = 3 for a triclinic crystal. In the formula units, mol-ecules are linked by O-H⋯N hydrogen bonds.

Synthesis, biological evaluation, X-ray molecular structure and molecular docking studies of RGD mimetics containing 6-amino-2,3-dihydroisoindolin-1-one fragment as ligands of integrin αIIbβ₃.

A series of novel RGD mimetics containing phthalimidine fragment was designed and synthesized. Their antiaggregative activity determined by Born's method was shown to be due to inhibition of fibrinogen binding to αIIbβ₃. Molecular docking of RGD mimetics to αIIbβ₃ receptor showed the key interactions in this complex, and also some correlations have been observed between values of biological activity and docking scores.

Pyridine-2,5-diamine.

In the title mol-ecule, C5H7N3, intra-cyclic angles cover the range 117.15 (10)-124.03 (11)°.

Pyrimidine-2,4-diamine acetone monosolvate.

In the title compound, C(4)H(6)N(4)·C(3)H(6)O, the pyrimidine-2,4-diamine mol-ecule is nearly planar (r.m.s.

Two new "onium" fluorosilicates, the products of interaction of fluorosilicic acid with 12-membered macrocycles: structures and spectroscopic properties.

Two novel compounds, (L(1)H)(2)[SiF(6)] x 2H(2)O (1) and (L(2)H)(2)[SiF(5)(H(2)O)](2) x 3H(2)O (2), resulting from the reactions of H(2)SiF(6) with 4'-aminobenzo-12-crown-4 (L(1)) and monoaza-12-crown-4 (L(2)), respectively, were studied by X-ray diffraction and characterised by IR and (19)F NMR spectroscopic methods. Both complexes have ionic structures due to the proton transfer from the fluorosilicic acid to the primary amine group in L(1) and secondary amine group incorporated into the macrocycle L(2). The structure of 1 is composed of [SiF(6)](2-) centrosymmetric anions, N-protonated cations (L(1)H)(+), and two water molecules, all components being bound in the layer through a system of NH[.

Hierarchy of hydrogen bonding in bis(1,4,7-trioxa-10-azoniacyclododecane) bis(4-aminobenzoate) trihydrate.

In the title compound, 2C8H18NO3+.2C7H6NO2-.3H2O, proton transfer occurs from the carboxylic acid group of the 4-aminobenzoic acid (PABA) molecule to the amine group of the macrocycle, resulting in the formation of a salt-like adduct.

2,4-dithiouracil: the reproducible H-bonded structural motifs in the complexes with 18-membered crown ethers.

2,4-dithiouracil (DTU) forms in the crystals the H-bonded monohydrates of a 1:1:1 ratio with 18-crown-6 (18C6) 1, cis,syn,cis-isomer of dicyclohexano-18-crown-6 (DCH6A) 2, and benzo-18-crown-6 (B18C6) 3, while the anhydrous adduct with cis,anti,cis-isomer of dicyclohexano-18-crown-6 (DCH6B) 4 is of a 2:1 ratio. In 1-3 the components reproducibly alternate in the chains, while in 4 the chains are built of the alternative centrosymmetric dimers of 2,4-dithiouracil and the molecules of the cis,anti,cis-isomer of dicyclohexano-18-crown-6.

1,4,7,10-tetraoxacyclododecane-triphenylmethanethiol (1/2).

In the centrosymmetric formula unit of the title complex, C8H16O4.2C18H16S, the 1,4,7,10-tetraoxacyclododecane molecule adopts the biangular [66] conformation, and the triphenylmethanethiol molecules are linked to the macrocycle via a long S-H..

A new phase of 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane, and 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadecane bis(tetrafluoroborate) monohydrate, both determined at 123 K.

7,16-Dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane, C26H38N2O4, (I), crystallizes in space group P2(1)/c, with two independent molecules adopting different conformations. The 'free' crowns adopt a typical 'arallelogram' shape, in which two methylene groups are turned inward toward the center of the ring and the benzyl groups splay out from the ring. In 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadecane bis(tetrafluoroborate) monohydrate, C26H40N2O4(2+).

Bis(oxofluorenediyl)oxacyclophanes: synthesis, crystal structure and complexation with paraquat in the gas phase.

The first three representatives of the new family of oxacyclophanes incorporating two 2,7-dioxyfluorenone fragments, connected by [-CH(2)CH(2)O-](m) spacers (m=2-4), have been synthesized. The yield of the smallest oxacyclophane (m=2) is considerably higher with respect to the larger ones (m=3 and m=4), which are formed in comparable yields. Molecular modeling and NMR spectra analysis of the model compounds suggest that an essential difference in oxacyclophanes yields is caused by formation of quasi-cyclic intermediates, which are preorganized for macrocyclization owing to intramolecular pi-pi stacking interactions between the fluorenone units.

From 1D strands to extended molecular assemblies in the binary compounds of dithiooxamide and dithiobiurea with crown ethers.

The hydrogen-bonding networks for seven new binary compounds of dithiooxamide, (NH2CS)2 (dtox) and dithiobiurea (NH2CSNH)2 (dtur) with crown ethers, 18-crown-6 (18C6), 15-crown-5 (15C5), 12-crown-4 (12C4), cis-syn-cis-(DCHA), and cis-anti-cis-(DCHB) isomers of dicyclohexyl-18 -crown-6 are discussed. (15C5.dtox), (18C6.

1-(4-methylamino-1,2,5-thiadiazole-3-carbonyl)thiosemicarbazide.

In the title compound, C(5)H(8)N(6)OS(2), the supramolecular architecture is sustained by two N--H...

The monoclinic polymorph of rac-5,7,7,12,12,14-hexamethyl-1,4,8,11-tetraazoniacyclotetradecane bis(hexafluorogermanate) tetrahydrate.

X-ray data were obtained for the monoclinic polymorph of rac-5,7,7,12,12,14-hexamethyl-1,4,8,11-tetraazoniacyclotetradecane bis(hexafluorogermanate) tetrahydrate, (C(16)H(40)N(4))[GeF(6)](2).4H(2)O. The tetraaza-macrocyclic cations lie across inversion centers in space group P2(1)/c.