Search

A new compound, 1,3‐bis(4‐chlorophenyl)‐5‐(4‐chlorobenzyl)‐1,3,5‐triazinane, C22H20Cl3N3 (I), was synthesized, and its structure was determined by X‐ray diffraction, along with various spectroscopic methods, UV‐VIS, FT‐IR, NMR 1H and 13C. The crystal belongs to the monoclinic system with a=7.1503 (5) Å; b=12.9506(10) Å; c=21.9709 (16) Å; β=96.637(2)° and space group P21/c. Hirshfeld surface analysis and two‐dimensional fingerprint plots were used to quantify the interatomic interactions present in the crystal. The molecular structure of (I) was determined by DFT calculations using the BP86‐D functional and a TZP basis set. The geometry optimizations and vibrational frequencies were calculated, and Natural atomic orbital charges were investigated using NBO 6.0 program. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title salt, (C7H11N2)2[CuCl4], comprises half a tetrahedral tetra-chlorido-cuprate anion, being located on a twofold axis, and a protonated 4-(di-methyl-amino)-pyridine cation. The geometry around the Cu(II) ion is highly distorted with the range of Cl-Cu-Cl angles being 94.94 (1)-141.03 (1)°. The crystal structure is stabilized by N-H⋯Cl and C-H⋯Cl hydrogen bonds. In the three-dimensional network, cations and anions pack in the lattice so as to generate chains of [CuCl4](2-) anions separated by two orientations of cation layers, which are inter-locked through π-π stacking contacts between pairs of pyridine rings, with centroid-centroid distances of 3.7874 (7) Å.

In the title compound, [Ni(C5H4N3O2)2(H2O)2]·2H2O, the Ni(II) ion lies on an inversion center and is coordinated in an slightly distorted octa-hedral environment by two N,O-chelating 3-amino-pyrazine-2-carboxyl-ate (APZC) ligands in the equatorial plane and two trans-axial aqua ligands. In the crystal, O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds involving the solvent water mol-ecules, aqua and APZC ligands form layers parallel to (010). These layers are linked further via O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds involving the axial aqua ligands, amino groups and the carboxyl-ate groups of the APZC ligands, forming a three-dimensional network.

The title salt, (C7H11N2)[FeCl4], consists of one essentially planar (the r.m.s. deviation for all non-H atoms being 0.004 Å) 4-(dimethyl-amino)-pyridinium cation and a tetra-hedral tetra-chloridoferrate(III) anion. The cations and anions are arranged in layers parallel to (010). Besides electrostatic inter-actions, the crystal packing features N-H⋯Cl and C-H⋯Cl hydrogen bonds between cations and anions, forming a three-dimensional network.