N,N',N''-Tris(2-nitro-benz-yl)-2,2',2''-nitrilo-triethan-aminium trichloride 1.41-hydrate.

ABSTRACT: The title compound, C(27)H(36)N(7)O(6) (3+)·3Cl(-)1.41H(2)O, is the hydro-chloride of a tripodal amine, and was structurally characterized because the free base, used as a ligand in podate complexes, is an oily material. In the cation, the secondary amine groups are protonated, and, despite the induced Coulombic repulsions, a claw-like conformation is stabilized, with a cavity approximating C(3) point symmetry. Such a topology, with the lone pair of the tertiary N atom placed inside the cavity, allows the encapsulation of guest species. Indeed, three chloride counter-ions balance the charges, one of which is located inside the cation cavity and is strongly bonded to the NH(2) (+) groups. The asymmetric unit is completed by two water mol-ecules with occupancies 0.793?(11) and 0.621?(9). The crystal structure is formed by a complex network of efficient N-H?Cl and O-H?Cl hydrogen bonds. One nitro group also forms weak contacts with a water mol-ecule.

SUBMITTER: Elizondo P 

PROVIDER: S-EPMC2969338 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature