Synthesis and physico-chemical studies of a novel bis [3,5-diamino-4H-1,2,4-triazol-1-ium] dichloride monohydrate

The title new compound, (C2H6N5+)2, 2Cl−.H2O, contains two 3,5-diamino-4H-1,2,4-triazol-1-ium cations, two chloride anions and one water molecule. The crystal structure is stabilized by O - H···Cl, N - H···Cl, N - H···O and N - H···N hydrogen bonds, one of them being a three-center interaction. Strong π - π stacking interactions between neighboring triazolium rings are present, with a centroid - centroid distance of 3.338 (7) Å. The exocyclic N atoms are sp2 hybridized, as evidenced by bond lengths and angles, in agreement with an enamine-imine tautomerism. A dielectric spectroscopic study of the title compound was performed. The 13C CP-MAS NMR spectrum is in agreement with crystallographic data. The infrared spectrum has been recorded at ambient temperature and interpreted on the basis of literature data. The temperature dependence of the imaginary part of the permittivity constant was analyzed with the Cole - Cole formalism in the temperature range 325 - 375 K

Likelihood of atom-atom contacts in crystal structures of halogenated organic compounds IUCr Journals CHEMISTRYjCRYSTENG Likelihood of atom-atom contacts in crystal structures of halogenated organic compounds

International audienceThe likelihood of occurrence of intermolecular contacts in crystals of halogenated organic compounds has been analysed statistically using tools based on the Hirshfeld surface. Several families of small halogenated molecules (containing organic F, Cl, Br or I atoms) were analysed, based on chemical composition and aromatic or aliphatic character. The behaviour of crystal contacts was also probed for molecules containing O or N. So-called halogen bonding (a halogen making short interactions with O or N, or a interaction with C) is generally disfavoured, except when H is scarce on the molecular surface. Similarly, halogenÁ Á Áhalogen contacts are more rare than expected, except for molecules that are poor in H. In general, the H atom is found to be the preferred partner of organic halogen atoms in crystal structures. On the other hand, CÁ Á ÁC interactions in parallel-stacking have a high propensity to occur in halogenated aromatic molecules. The behaviour of the four different halogen species (F, Cl, Br, I) is compared in several chemical composition contexts. The analysis tool can be refined by distinguishing several types for a given chemical species, such as H atoms bound to O or C. Such distinction shows, for instance, that C-HÁ Á ÁCl and O-HÁ Á ÁO are the preferred interactions in compounds containing both O and Cl

Synthesis, structure and characterization of a new cadmium(II) iodide containing a tetradentate tripodal amine

A cadmium(II) iodide compound of the [Cd(L)I]I series, with L = tris(2-aminoethyl)amine, is synthesized and characterized. X-ray structural study shows that the title compound has a slightly distorted trigonal bipyramidal environment where the CdN4I chromophore is bounded by N atoms of L and one iodide. In the structural arrangement, the [Cd(L)I]+ cationic complexes are interconnected via N-H···I hydrogen bonds generated by the uncoordinated I iodide anions to form layers parallel to the (a, c) plane. The 13C CP-MAS NMR spectrum is discussed and the vibrational absorption bands were identified by infrared spectroscopy and DFT calculations

Synthesis, structure and characterization of a new noncentrosymmetric Zn(II) complex with the 2-amino-5-chloropyridine ligand (AClPy)

A new noncentrosymmetric Zn(II) complex with the monodentate ligand 2-amino-5-chloropyridine (AClPy), ZnCl2(C5H5ClN2)2, has been prepared at room temperature and characterized by single crystal X-ray diffraction, 13C CP-MAS-NMR and IR spectroscopies. The basic coordination pattern of the AClPy coordinated metal cations is slighly distorted tetrahedral. The crystal structure is characterized by ZnCl2N2 tetrahedra interconnected via N-H···Cl hydrogen bonds generated by the NH2 amino group to form chains extending along the (a-c) direction. The exocyclic N atom is an electron receiving center, which is consistent with features of imino resonance as evidenced by bond lengths and angles. The crystal structure is stabilized by sets of intra and intermolecular hydrogen bonds. The 13C CP-MAS NMR spectrum is discussed and the vibrational absorption bands are identified by infrared spectroscopy and theoretical calculations

Furfuryl­ammonium chloridozincophosphate

In the title compound, [ZnCl(HPO4)](C5H8NO), polymeric inorganic layers constructed from ZnO3Cl and PO4 tetra­hedra are linked by O atoms: O—H⋯O hydrogen bonds occur within the layers. The organic cations occupy the interlayer regions and interact with the layers by way of N—H⋯O, N—H⋯Cl, and C—H⋯Cl hydrogen bonds

4-Acetamido­anilinium nitrate monohydrate

In the title hydrated salt, C8H11N2O+·NO3 −·H2O, the N—C bond distances [1.349 (2) and 1.413 (2) Å] along with the sum of the angles (359.88°) around the acetamide N atom clearly indicate that the heteroatom has an sp 2 character. The ammonium group is involved in a total of three N—H⋯O hydrogen bonds, two of these are with a water mol­ecule, which forms two O—H⋯O hydrogen bonds. All these hydrogen bonds link the ionic units and the water mol­ecule into infinite planar layers parallel to (100). The remaining two N—H⋯O inter­actions in which the ammoniun group is involved link these layers into an infinite three-dimensional network

1-(4-Chloro­phen­yl)piperazine-1,4-diium tetra­chlorido­zincate(II) monohydrate

In the crystal structure of the title compound, (C10H15ClN2)[ZnCl4]·H2O, the Zn atom is coordinated by four Cl atoms in a tetrahedral geometry. The water mol­ecules and the 1-(4-chloro­phen­yl)piperazine-1,4-diium cations inter­act with the [ZnCl4]2− anions through O—H⋯Cl, N—H⋯Cl, N—H⋯O and C—H⋯Cl hydrogen bonds (five simple and one bifurcated). Inter­molecular π–π stacking inter­actions are present between adjacent aromatic rings of 1-(4-chloro­phenyl)­piperazine-1,4-diium cations (the centroid–centroid distance is 3.453 Å)

(4-Meth­oxy­phen­yl)methanaminium chloride

In the crystal structure of the title salt, C8H12NO+·Cl−, the methoxy group of the cation is co-planar with the phenylene moiety with an r.m.s. deviation from the mean plane of only 0.005 Å. The ammonium N atom deviates from this plane by 1.403 (1) Å. In the crystal, the (4-meth­oxy­phen­yl)methan­aminium cations and chloride anions are linked by N—H⋯Cl and C—H⋯O hydrogen bonds, resulting in an open framework architecture with hydrogen-bonded ammonium groups and chloride anions located in layers parallel to (011), separated by more hydrophobic layers with interdigitating anisole groups

Diaqua­bis­(perchlorato)(1,10-phenanthroline)copper(II)

In the title compound, [Cu(ClO4)2(C12H8N2)(H2O)2], the CuII atom is coordinated in a square-planar fashion by the two N atoms of a chelating 1,10-phenanthroline ligand and by two water mol­ecules trans to the N atoms. The coordination sphere of the metal atom is augmented by O atoms of two weakly bonded perchlorate anions, thus yielding a strongly distorted CuN2O4 octa­hedral environment. The crystal packing is stabilized by O—H⋯O hydrogen bonds between the water mol­ecules and the perchlorate anions. In addition, the organic mol­ecules are associated by π–π stacking inter­actions between symmetry-equivalent anti­parallel non-nitro­gen aromatic rings, with inter­planar distances of 3.543 (2) Å

Piperazinediium tetra­chloridocadmate monohydrate

In the title compound, (C4H12N2)[CdCl4]·H2O, the [CdCl4]2− anions adopt a slightly distorted tetra­hedral configuration. In the crystal, O—H⋯Cl hydrogen bonds link the anions and water mol­ecules into corrugated inorganic chains along the b axis which are inter­connected via piperazinediiumN—H⋯O and N—H⋯Cl inter­actions into a three-dimensional framework structure