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2,2'-Bipyridin-1'-ium 1-oxide bromide monohydrate.

ABSTRACT: The title compound 2,2'-bipyridin-1'-ium 1-oxide bromide crystallizes as a monohydrate, C10H9N2+·Br-·H2O. Structural disorder is observed due to the fact that protonation, as well as oxidation, of the N atoms of 2,2'-bi-pyridine occurs at either of the N atoms. The disorder extends to the remainder of the cation, with a refined occupancy rate of 0.717?(4) for the major moiety. An intra-molecular N-H?O hydrogen bond forces the bi-pyridine unit into an s-cis conformation. Each pair of neighbouring 2,2'-bipyridin-1'-ium ions forms a dimeric aggregate by hydrogen bonds between their respective N-O and the N-H functions. These dimers and hydrogen-bonding inter-actions with bromide ions and the water mol-ecule give rise to a complex supra-molecular arrangement.

SUBMITTER: Heintz K

PROVIDER: S-EPMC5947799 | biostudies-other | 2018 Mar

REPOSITORIES: biostudies-other

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2,2'-Bipyridin-1'-ium 1-oxide bromide monohydrate.

Heintz Katharina K Görls Helmar H Imhof Wolfgang W

Acta crystallographica. Section E, Crystallographic communications 20180213 Pt 3

The title compound 2,2'-bipyridin-1'-ium 1-oxide bromide crystallizes as a monohydrate, C10H9N2+·Br-·H2O. Structural disorder is observed due to the fact that protonation, as well as oxidation, of the N atoms of 2,2'-bi-pyridine occurs at either of the N atoms. The disorder extends to the remainder of the cation, with a refined occupancy rate of 0.717 (4) for the major moiety. An intra-molecular N-H⋯O hydrogen bond forces the bi-p ...[more]

PMID: 29765719

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