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Crystal structure of bis[4-(di-methyl-amino)-pyridinium] bis(2-nitro-benzoate) trihydrate.

ABSTRACT: The title salt, 2C7H11N2 (+)·2C7H4NO4 (-)·3H2O, crystallized with two anions and two cations in the asymmetric unit, together with three water mol-ecules. Both 4-di-methyl-amino-pyridinium cations are protonated at their pyridine N atoms with the plane of the N(CH3)2 hetero atoms inclined to the pyridine ring by 4.5?(2) and 1.4?(2)°. In the 2-nitro-benzoate anions, the carboxyl and nitro groups are inclined to their respective benzene rings by 77.1?(3) and 20.0?(3)°, and 75.8?(2) and 20.9?(3)°. In the crystal, the anions are linked via O-H?O hydrogen bonds involving the water mol-ecules, forming chains along [100]. The cations are linked to these chains by N-H?O hydrogen bonds. The chains are linked via C-H?O hydrogen bonds and C-H?? and ?-? inter-actions [inter-centroid distances range from 3.617?(1) to 3.851?(1)?Å], forming a three-dimensional structure.

SUBMITTER: Sivakumar N

PROVIDER: S-EPMC4257197 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of bis[4-(di-methyl-amino)-pyridinium] bis(2-nitro-benzoate) trihydrate.

Sivakumar N N Muralidharan S S Chakkaravarthi G G Velmurugan D D Anbalagan G G

Acta crystallographica. Section E, Structure reports online 20140920 Pt 10

The title salt, 2C7H11N2 (+)·2C7H4NO4 (-)·3H2O, crystallized with two anions and two cations in the asymmetric unit, together with three water mol-ecules. Both 4-di-methyl-amino-pyridinium cations are protonated at their pyridine N atoms with the plane of the N(CH3)2 hetero atoms inclined to the pyridine ring by 4.5 (2) and 1.4 (2)°. In the 2-nitro-benzoate anions, the carboxyl and nitro groups are inclined to their respective benzene rings by 77.1 (3) and 20.0 (3)°, and 75.8 (2) and 20.9 (3)°. ...[more]

PMID: 25484657

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