RbCN3H4 and CsCN3H4: A neutron powder and single-crystal x-ray diffraction study

Veronika Hoepfner, Philipp Jacobs, Peter Klaus Sawinski, Andreas Houben, Johannes Daniel Reim, Richard Dronskowski

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


Rubidium guanidinate, RbCN3H4, is the first example of a new class of compounds containing the unsubstituted guanidinate anion CN3H4-. While the first crystal-structure determination was based on powder X-ray diffraction, neutron powder and single-crystal X-ray diffraction have now been utilized to improve the previous structural model, in particular with respect to experimentally localizing the hydrogen positions, which were so far derived from density-functional calculations. Furthermore, the molecular structure of the guanidinate anion at room temperature has been refined. All anisotropic displacement parameters, including those of the hydrogen atoms, have been derived from the neutron powder diffraction data, but no rigid-body movement of the guanidinate anion is present. Additionally, we report the synthesis and structural data of CsCN 3H4 crystallizing in the RbCN3H4 type.

Original languageEnglish
Pages (from-to)1232-1236
Number of pages5
JournalZeitschrift fur Anorganische und Allgemeine Chemie
Issue number7
Publication statusPublished - 2013 Jun 1


  • Cesium
  • Guanidinate
  • Neutron diffraction
  • Rubidium
  • Synthesis
  • X-ray diffraction

ASJC Scopus subject areas

  • Inorganic Chemistry


Dive into the research topics of 'RbCN3H4 and CsCN3H4: A neutron powder and single-crystal x-ray diffraction study'. Together they form a unique fingerprint.

Cite this