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N,N′,N′′-Tris(2-nitro­benz­yl)-2,2′,2′′-nitrilo­triethan­aminium trichloride 1.41-hydrate

The title compound, C(27)H(36)N(7)O(6) (3+)·3Cl(−)1.41H(2)O, is the hydro­chloride 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 indu...

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Detalles Bibliográficos
Autores principales: Elizondo, Perla, Bernès, Sylvain, Nájera, Blanca, Góngora, Francisco
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969338/
https://www.ncbi.nlm.nih.gov/pubmed/21582887
http://dx.doi.org/10.1107/S1600536809022399
Descripción
Sumario:The title compound, C(27)H(36)N(7)O(6) (3+)·3Cl(−)1.41H(2)O, is the hydro­chloride 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 mol­ecules 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 mol­ecule.