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Bis(1,2,3-benzotriazolium) sulfate dihydrate.

ABSTRACT: In the asymmetric unit of the title hydrated salt, 2C6H6N3 (+)·SO4 (2-)·2H2O, there are two independent sulfate ions, one lying on a twofold axis, and the other in a general position. There are three independent benzotriazolium cations and three independent water mol-ecules. The sulfate ion in a general position forms hydrogen-bonded chains of stoichiometry SO4 (2-)·3H2O in the b-axis direction. The sulfate on the twofold axis is unhydrated and accepts hydrogen bonds from four surrounding benzotriazoles. The benzotriazolium cations form two types of stacks along b. One stack contains only one type of independent cation, related by inversion centers. The other stack contains two alternating independent cations and no symmetry. The two types of stacks have orientations which are rotated by about 79° in the ac plane. 12 symmetrically distinct hydrogen bonds of type N-H?O(sulfate), N-H?O(water), O-H?O(sulfate) and O-H?O(water), with donor-acceptor distances in the range 2.5490?(13)-2.7871?(12)?Å, form a three-dimensional array.

SUBMITTER: Belter RK

PROVIDER: S-EPMC3629645 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

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Bis(1,2,3-benzotriazolium) sulfate dihydrate.

Belter Randolph K RK Fronczek Frank R FR

Acta crystallographica. Section E, Structure reports online 20130328 Pt 4

In the asymmetric unit of the title hydrated salt, 2C6H6N3 (+)·SO4 (2-)·2H2O, there are two independent sulfate ions, one lying on a twofold axis, and the other in a general position. There are three independent benzotriazolium cations and three independent water mol-ecules. The sulfate ion in a general position forms hydrogen-bonded chains of stoichiometry SO4 (2-)·3H2O in the b-axis direction. The sulfate on the twofold axis is unhydrated and accepts hydrogen bonds from four surrounding benzot ...[more]

PMID: 23634132

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