The crystal structures of three isomeric compounds of formula C14H13Cl2NO2S, namely 3,5-di-chloro-N-(2,3-di-methyl-phen-yl)-benzene-sulfonamide (I), 3,5-di-chloro-N-(2,6-di-methyl-phen-yl)benzene-sulfonamide (II) and 3,5-di-chloro-N-(3,5-di-methyl-phen-yl)benzene-sulfonamide (III) are described. The mol-ecules of all the three compounds are U-shaped with the two aromatic rings inclined at 41.3 ...

In the title mol-ecule, C(26)H(28)F(2)N(2)O, the piperazine ring adopts a chair conformation, with the N-bonded substituents in equatorial orientations. The dihedral angle between the fluoro-benzene rings is 69.10 (15).

In the title compound, C(7)H(10)N(+)·NO(3) (-), the 3-methyl-anilinium cations inter-act with the nitrate anions through strong bifurcated N(+)-H⋯(O,O) hydrogen bonds, forming a two-dimensional hydrogen-bonded network.

The crystal structures of two mixed-valence copper cyanide compounds involving N-methyl-ethylenedi-amine (meen), are described. In compound (I), poly[bis(μ3-cyanido-κ3C:C:N)tris(μ2-cyanido-κ2C:N)bis(N-methylethane-1,2-di-amine-κ2N,N')tricopper(I)copper(II)], [Cu4(CN)5(C3H10N2)2] or Cu4(CN)5meen2, cyanide groups link CuI atoms into a three-dimensional network containing open channels parallel to...

A classification of the hydrogen fluoride H-F-bonded interactions comprising a large number of molecules has been proposed by Espinosa et al. [J. Chem. Phys. 117, 5529 (2002)] based on the ratio /Vr(c)/ / Gr(c) where /Vr(c)/ is the magnitude of the local potential-energy density and Gr(c) is the local kinetic-energy density, each evaluated at a bond critical point r(c). A calculation of the rat...

The crystal structures of three salts of anionic 5-aminotetrazole are described. The tetramethylammonium salt (P[Formula: see text]) forms hydrogen-bonded ribbons of anions which accept weak C-H⋯N contacts from the cations. The cystamine salt (C2/c) shows wave-shaped ribbons of anions linked by hydrogen bonds to screw-shaped dications. The tetramethylguanidine salt (P21/c) exhibits layers of an...

The reaction of manganese seleno-cyanate with 1,2-bis-(pyridin-4-yl)ethane (bpa) leads to the title compound, {[Mn(NCSe)2(C12H12N2)(CH3OH)2]·C12H12N2} n . The Mn(II) cation is coordinated by two N-bonded seleno-cyanate anions, two bpa ligands and two O-bonded methanol mol-ecules, within a slightly distorted octa-hedral geometry. The Mn(II) cations and the non-coordinating N-donor ligands are lo...

The title compound, {[Co(C(14)H(16)N(5)O(3))(2)]·2H(2)O}(n) or [Co(ppa)(2)]·2H(2)O}(n), where ppa denotes the 8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carb-ox-yl-ate anion, was synthesized under hydro-thermal conditions. The Co(II) atom (site symmetry ) exhibits a distorted trans-CoN(2)O(4) octa-hedral geometry defined by two monodentate N-bonded and two bidentate ...

In the title organic-inorganic hybrid salt, C(6)H(14)N(+)·Br(-), N-H⋯Br hydrogen bonds link the cations and anions, forming extended hydrogen-bonded chains along the c axis.

Density functional theory (DFT) and ab initio MP2 methods have been applied to characterize the structural features of seven different bonding isomers of copper() thiocyanate dianion complexes (Sand/or N-bonded). The DFT calculations were carried out by means of the hybrid Becke 3LYP functional, using the 6-3111G* basis set. The ab initio calculations were done at the MP2/6-3111G* theoretical ...