Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 4 (April 2013)


organic compounds



zl2540 scheme

Acta Cryst. (2013). E69, o606-o607    [ doi:10.1107/S1600536813007472 ]

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

R. K. Belter and F. R. Fronczek

Abstract: In the asymmetric unit of the title hydrated salt, 2C6H6N3+·SO42-·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 molecules. The sulfate ion in a general position forms hydrogen-bonded chains of stoichiometry SO42-·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.


htmldisplay filedownload file

Hyper-Text Markup Language (HTML) file
[ doi:10.1107/S1600536813007472/zl2540sup0.html ]
Supplementary materials


cmldisplay filedownload file

Chemical Markup Language (CML) file (6.6 kbytes)
[ doi:10.1107/S1600536813007472/zl2540Isup3.cml ]
Supplementary material


Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster