Crystal structure of N,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrate
The title hydrated salt, C7H18N3+·OCN−.1.5H2O, was synthesized starting from N,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...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2015-12-01
|
| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989015024317 |
| _version_ | 1818321796644995072 |
|---|---|
| author | Ioannis Tiritiris Willi Kantlehner |
| author_facet | Ioannis Tiritiris Willi Kantlehner |
| author_sort | Ioannis Tiritiris |
| collection | DOAJ |
| description | The title hydrated salt, C7H18N3+·OCN−.1.5H2O, was synthesized starting from N,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. |
| first_indexed | 2024-12-13T10:46:36Z |
| format | Article |
| id | doaj.art-38112fd49dfb4d6bafd36a455d545d95 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-13T10:46:36Z |
| publishDate | 2015-12-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-38112fd49dfb4d6bafd36a455d545d952022-12-21T23:50:07ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902015-12-017112o1076o107710.1107/S2056989015024317rz5180Crystal structure of N,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrateIoannis Tiritiris0Willi Kantlehner1Fakultät Chemie/Organische Chemie, Hochschule Aalen, Beethovenstrasse 1, D-73430 Aalen, GermanyFakultät Chemie/Organische Chemie, Hochschule Aalen, Beethovenstrasse 1, D-73430 Aalen, GermanyThe title hydrated salt, C7H18N3+·OCN−.1.5H2O, was synthesized starting from N,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.http://scripts.iucr.org/cgi-bin/paper?S2056989015024317crystal structurecyanatehexamethylguanidiniumsaltO—H...O hydrogen bondsO—H...N hydrogen bonds |
| spellingShingle | Ioannis Tiritiris Willi Kantlehner Crystal structure of N,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrate Acta Crystallographica Section E: Crystallographic Communications crystal structure cyanate hexamethylguanidinium salt O—H...O hydrogen bonds O—H...N hydrogen bonds |
| title | Crystal structure of N,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrate |
| title_full | Crystal structure of N,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrate |
| title_fullStr | Crystal structure of N,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrate |
| title_full_unstemmed | Crystal structure of N,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrate |
| title_short | Crystal structure of N,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrate |
| title_sort | crystal structure of n n n n n n hexamethylguanidinium cyanate 1 5 hydrate |
| topic | crystal structure cyanate hexamethylguanidinium salt O—H...O hydrogen bonds O—H...N hydrogen bonds |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989015024317 |
| work_keys_str_mv | AT ioannistiritiris crystalstructureofnnnnnnhexamethylguanidiniumcyanate15hydrate AT willikantlehner crystalstructureofnnnnnnhexamethylguanidiniumcyanate15hydrate |