(E)-2,6-Dibromo-4-{2-[1-(1H,1H,2H,2H-perfluorooctyl)pyridinium-4-yl]ethenyl}phenolate methanol disolvate, a fluoroponytailed solvatochromic dye

The title compound, C$sb 21$H$sb 12$Br$sb 2$F$sb 13$NO$ot$2CH$sb 3$OH, was obtained by condensation of 4-methyl-1-(1it H,1it H,2it H,2it H-perfluorooctyl)pyridinium iodide and 3,5-dibromo-4-hydroxybenzaldehyde, followed by deprotonation. It crystallizes as a methanol disolvate and exhibits short O---H$ots$O hydrogen bonds and a disordered perfluoroalkyl chain [occupancy ratio 0.538(7):0.462(7)]. Significant $--$ stacking interactions are observed between the benzene and pyridine rings of neighbouring molecules along the it b-axis direction.Peer reviewe

Synthesis and Crystal Structures of New 5,5'-Azotetrazolates

Five new 5,5'-azotetrazolate salts (amminsilver, trimethylsulfonium, tetramethyl-phosphonium, trimethylsulfoxonium, 2-(hydroxyethyl)trimethylammonium) were prepared and characterized. The crystal structures were determined by X-ray diffraction. Interactions between the ions are identified and discussed. The sensitivities of the highly energetic silver salt were measured by BAM (Bundesanstalt für Materialforschung und-prüfung) methods

5,5'-Azoxytetrazolates - a new nitrogen-rich dianion and its comparison to 5,5'-azotetrazolate

A modification of the synthesis of sodium 5,5'-azotetrazolate pentahydrate, described by Thiele in 1898, yields the unknown and unexpected corresponding 5N-oxido derivative sodium 5,5'-azoxybistetrazolate pentahydrate (Na(2)zTO center dot 5H(2)O, 1). Purification was achieved by recrystallization based on the better solubility of Na(2)zTO center dot 5H(2)O in water. Different nitrogen-rich salts, such as the diammonium (3), the dihydroxylammonium (4), the bis-diaminoguanidinium (5), the bis-triaminoguanidinium (6) and the diaminouronium salt (7), have been prepared using metathesis reactions starting from barium 5,5'azoxybistetrazolate pentahydrate (2) and ammonium, hydroxylammonium, diaminoguanidinium or diaminouronium sulfate and triaminoguanidinium chloride, respectively. The nitrogen rich azoxyderivatives 3-7 were characterized using NMR, IR and Raman spectroscopy, mass spectrometry and elemental analysis. Additionally the solid state structures of 3, 4, 5 and 7 were determined by single crystal X-ray diffraction. The heats of formation of 3 and 4 and their corresponding azo-tetrazolate derivatives were calculated by the atomization method based on CBS-4M enthalpies. With these values and the crystal densities, several detonation parameters such as the detonation velocity, detonation pressure and specific impulse were calculated (EXPLO5) and compared. The sensitivities towards shock (BAM drophammer), friction (BAM friction tester) and electrostatic discharge of the described compounds were determined

Mössbauer Spectroscopy and X-ray Diffraction Study of 57Fe-Labeled Tetrachloroferrate(III)-Based Magnetic Ionic Liquids

Four 57Fe-labeled tetrachloroferrates(III) of organic cations (1-butyl-3-methylimidazolium, 1-allyl-3-methylimidazolium, 1-methyl-1-propylpyrrolidinium, tetraphenylphosphonium) were examined by temperature-dependent Mössbauer spectroscopy. The hyperfine and dynamic parameters of the iron(III) site were determined. Single crystal X-ray diffraction data of [Ph4P][FeCl4] were collected at four temperatures (295, 223, 173, and 123 K), and the dynamics of the iron atom inferred from the Mössbauer data and the single crystal Ui,j parameters have been compared

5-Azido-4-dimethylamino-1-methyl-1,2,4-triazolium Hexafluoridophosphate and Derivatives

5-Azido-4-(dimethylamino)-1-methyl-1,2,4-triazolium hexafluoridophosphate was synthesized from the corresponding 5-bromo compound with NaN3. Reaction with bicyclo[2.2.1]hept-2-ene yielded a tricyclic aziridine, addition of an N-heterocyclic carbene resulted in a triazatrimethine cyanine, and reduction with triphenylphosphane gave the 5-amino derivative. The crystal structures of three nitrogen-rich salts were determined. Thermoanalysis of the cationic azide and triazene showed exothermal decomposition. The triazene exhibited negative solvatochromism in polar solvents involving the dipolarity π* and hydrogen-bond donor acidity α of the solvent

Crystal Structures of 1-Hydroxyimidazole and Its Salts

The crystal structures of 1-hydroxyimidazole and four protic salts (chloride, bromide, sulfate, nitrate) thereof were determined. The molecular geometries (bond lengths and angles) of the free base and the salts were compared. Hydrogen bonding patterns were studied, and OH…N, OH…Cl, OH…Br, OH…O, NH…Cl, NH…Br, and NH…O interactions were identified. Hirshfeld surface analysis gave quantitative insight into these interactions

3,3′-(Dodecane-1,12-diyl)bis(1-methylimidazolium) 5,5′-azotetrazolate heptahydrate

The title compound, C20H36N4·C2N10·7H2O, was obtained by reaction of 1-methylimidazole with 1,12-dibromododecane, followed by repeated ion metathesis (bromide → sulfate → azotetrazolate). An intricate network of hydrogen bonds is formed between anions and water molecules, leading to a layered arrangement parallel to (101)

5-Azido-4-dimethylamino-1-methyl-1,2,4-triazolium Hexafluoridophosphate and Derivatives

5-Azido-4-(dimethylamino)-1-methyl-1,2,4-triazolium hexafluoridophosphate was synthesized from the corresponding 5-bromo compound with NaN3. Reaction with bicyclo[2.2.1]hept-2-ene yielded a tricyclic aziridine, addition of an N-heterocyclic carbene resulted in a triazatrimethine cyanine, and reduction with triphenylphosphane gave the 5-amino derivative. The crystal structures of three nitrogen-rich salts were determined. Thermoanalysis of the cationic azide and triazene showed exothermal decomposition. The triazene exhibited negative solvatochromism in polar solvents involving the dipolarity π* and hydrogen-bond donor acidity α of the solvent

Crystal structure of 4-amino-1-benzyl-1,2,4-triazolin-5-one

The title compound, C9H10N4O, was obtained unintentionally by hydrolysis of 4-amino-1-benzyl-5-methylsulfanyl-1,2,4-triazolium tetrafluoroborate in the presence of sodium azide. In the crystal, alternating layers of polar aminotriazolinone and apolar benzene moieties are observed. N—H...O hydrogen bonds between the amino and carbonyl groups form infinite chains along [010]. These infinite chains are linked by additional C—H...O contacts