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Updated: Mar 25, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Crystal structure of N,N,N',N',N'',N''-hexa-methyl-guanidinium cyanate 1.5-hydrate
Ioannis Tiritiris1, Willi Kantlehner1
1Fakultät Chemie/Organische Chemie, Hochschule Aalen, Beethovenstrasse 1, D-73430 Aalen, Germany.
Abstract:
The title hydrated salt, C7H18N3 (+)·OCN(-).1.5H2O, was synthesized starting from N,N,N',N',N'',N''-hexa-methyl-guanidinium chloride by a twofold anion-exchange reaction. The asymmetric unit contains two cations, two cyanate anions and three water mol-ecules. One cation shows orientational disorder and two sets of N-atom positions were found related by a 60° rotation, with an occupancy ratio of 0.852 (6):0.148 (6). The C-N bond lengths in both guanidin-ium ions range from 1.329 (2) to 1.358 (10) Å, indicating double-bond character, pointing towards charge delocalization within the NCN planes. Strong O-H⋯N hydrogen bonds between the crystal water mol-ecules and the cyanate ions and strong O-H⋯O hydrogen bonds between the water mol-ecules are present, resulting in a two-dimensional hydrogen bonded network running parallel to the (001) plane. The hexa-methyl-guanidinium ions are packed in between the layers built up by water mol-ecules and cyanate ions.
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