6533b871fe1ef96bd12d1c31
RESEARCH PRODUCT
Crystal structure of N,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrate
Ioannis TiritirisWilli Kantlehnersubject
crystal structureInorganic chemistryCrystal structureIonCrystalchemistry.chemical_compoundsaltGeneral Materials ScienceO—H⋯N hydrogen bondsCrystallographyHydrogen bondhexamethylguanidiniumO—H⋯O hydrogen bondsGeneral ChemistryCondensed Matter PhysicsCyanateHEXAData ReportsO—H...N hydrogen bondsBond lengthCrystallographychemistryQD901-999hexamethylguanidiniumcyanateHydrateO—H...O hydrogen bondsdescription
The title hydrated salt, C7H18N3+·OCN−.1.5H2O, was synthesized starting fromN,N,N′,N′,N′′,N′′-hexamethylguanidinium chloride by a twofold anion-exchange reaction. The asymmetric unit contains two cations, two cyanate anions and three water molecules. 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 guanidinium 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 molecules and the cyanate ions and strong O—H...O hydrogen bonds between the water molecules are present, resulting in a two-dimensional hydrogen bonded network running parallel to the (001) plane. The hexamethylguanidinium ions are packed in between the layers built up by water molecules and cyanate ions.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-12-01 | Acta Crystallographica Section E: Crystallographic Communications |