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4,11-Diaza-1,8-diazo-niacyclo-tetra-decane bis-(pyridine-2-carboxyl-ate) dihydrate.

ABSTRACT: The asymmetric unit of the title compound, C(10)H(26)N(4) (2+)·2C(6)H(4)NO(2) (-)·2H(2)O, consists of half of a doubly protonated 1,4,8,11-tetra-azacyclo-tetra-decane (cyclam) dication, a pyridine-2-carboxyl-ate anion and a solvent water mol-ecule. The complete dication is generated by a crystallographic centre and adopts an endodentate conformation which may be influenced by intra-molecular N-H?N hydrogen bonding. The carboxyl-ate group of the anion appears to be delocalized on the basis of the C-O bond lengths [1.257?(2) and 1.250?(2)?Å]. In the crystal structure, the components are linked by inter-molecular N-H?O, N-H?N and O-H?O hydrogen bonds.

SUBMITTER: Kim NH

PROVIDER: S-EPMC2970343 | biostudies-literature | 2009 Sep

REPOSITORIES: biostudies-literature

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4,11-Diaza-1,8-diazo-niacyclo-tetra-decane bis-(pyridine-2-carboxyl-ate) dihydrate.

Kim Nam-Ho NH Ha Kwang K

Acta crystallographica. Section E, Structure reports online 20090919 Pt 10

The asymmetric unit of the title compound, C(10)H(26)N(4) (2+)·2C(6)H(4)NO(2) (-)·2H(2)O, consists of half of a doubly protonated 1,4,8,11-tetra-azacyclo-tetra-decane (cyclam) dication, a pyridine-2-carboxyl-ate anion and a solvent water mol-ecule. The complete dication is generated by a crystallographic centre and adopts an endodentate conformation which may be influenced by intra-molecular N-H⋯N hydrogen bonding. The carboxyl-ate group of the anion appears to be delocalized on the basis of the ...[more]

PMID: 21577953

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