HBr or not HBr? That is the question: crystal structure of 6-hydroxy-1,4-diazepane-1,4-diium dibromide redetermined.

ABSTRACT: Liu et al. [Chin. J. Struct. Chem. (1996). 15, 371-373] reported the structure of 6-hydroxy-1,4-diazepane di(hydrogen bromide), C₅H₁₂N₂O·2HBr, which was interpreted in terms of neutral diazepane and HBr molecules. We found, however, ample evidence that the formation of an organic salt, consisting of a diammonium cation and two bromide anions, is more plausible. This interpretation is also in agreement with thermogravimetric analysis and with the observed solution behaviour. The crystal structure of 6-hydroxy-1,4-diazepane-1,4-diium dibromide, C₅H₁₄N₂O²⁺·2Br^-, measured at 142 K, crystallized in the orthorhombic space group P2₁2₁2₁. The structure displays O-H...Br and N-H.

SUBMITTER: Piontek M 

PROVIDER: S-EPMC6550370 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature