Tris(2-carbamoylguanidinium) hydrogen fluorophosphonate fluorophosphonate monohydrate

The title structure, 3C2H7N4O+·HFPO3 −·FPO3 2−·H2O, contains three independent 2-carbamoylguanidinium cations, one fluorophosphonate, one hydrogen fluorophosphonate and one water molecule. There are three different layers in the structure that are nearly perpendicular to the c axis. Each layer contains a cation and the layers differ by the respective presence of the water molecule, the hydrogen fluorophosphonate and fluorophosphonate anions. N—H⋯O hydrogen bonds between the guanylurea molecules that interconnect the molecules within each layer are strong. The layers are interconnected by strong and weak O—H⋯O hydrogen bonds between the anions and water molecules, respectively. Interestingly, the configuration of the layers is quite similar to that observed in 2-carbamoylguanidinium hydrogen fluorophosphonate [Fábry et al. (2012). Acta Cryst. C68, o76–o83]. There is also present a N—H⋯F hydrogen bond in the structure which occurs quite rarely.

[1]  I. Císařová,et al.  Guanylurea(1+) hydrogen phosphite: a novel promising phase-matchable material for second harmonic generation , 2010 .

[2]  P. Coppens,et al.  Extinction within the limit of validity of the Darwin transfer equations. I. General formalism for primary and secondary extinction and their applications to spherical crystals , 1974 .

[3]  H. Flack,et al.  On enantiomorph‐polarity estimation , 1983 .

[4]  P. Vanĕk,et al.  Bis(ammonium) fluorophosphate at room temperature. , 2002, Acta crystallographica. Section C, Crystal structure communications.

[5]  M. Benaglia,et al.  Gazz. Chim. Ital , 1995 .

[6]  Gautam R. Desiraju,et al.  The Weak Hydrogen Bond: In Structural Chemistry and Biology , 1999 .

[7]  Robin Taylor,et al.  Organic Fluorine Hardly Ever Accepts Hydrogen Bonds , 1997 .

[8]  Anthony L. Spek,et al.  Structure validation in chemical crystallography , 2009, Acta crystallographica. Section D, Biological crystallography.

[9]  I. VÁŇOVÁ,et al.  Academy of Sciences of the Czech Republic , 2020, The Grants Register 2021.

[10]  Gautam R. Desiraju,et al.  The Weak Hydrogen Bond , 2001 .

[11]  F. Allen The Cambridge Structural Database: a quarter of a million crystal structures and rising. , 2002, Acta crystallographica. Section B, Structural science.

[12]  C. Aakeröy The Weak Hydrogen Bond−In Structural Chemistry and Biology By Gautam R. Desiraju and Thomas Steiner. IUCr Monographs on Crystallography 9, Oxford Science Publications, Oxford. 1999. ISBN 0198502524. , 2001 .

[13]  R. Kayser,et al.  Herstellung von Fluorophosphaten, Difluorophosphaten, Fluorophsophonaten und Fluorophosphiten in fluoridhaltigen Harnstoffschmelzen , 1991 .

[14]  良二 上田 J. Appl. Cryst.の発刊に際して , 1970 .

[15]  I. Císařová,et al.  Guanylurea(1+) hydrogen phosphite: study of linear and nonlinear optical properties , 2010 .

[16]  Maria Cristina Burla,et al.  SIR97: a new tool for crystal structure determination and refinement , 1999 .

[17]  V. Carassiti,et al.  Crystal structure and spectroscopic analyses of guanylurea hydrochloride. Evidence of the influence of hydrogen bonding on the π-electron delocalization , 1991 .