1,4-diazabicyclo[2.2.2]octane-1,4-diium dihydrogen phosphate monohydrate from X-ray and neutron data

0340891 - FZÚ 2010 DE eng J - Journal Article
Smrčok, L. - Havlíček, D. - Kaman, Ondřej - Rundlöf, H.
1,4-diazabicyclo[2.2.2]octane-1,4-diium dihydrogen phosphate monohydrate from X-ray and neutron data.
Zeitschrift für Kristallographie. Roč. 224, č. 3 (2009), s. 174-178. ISSN 0044-2968
Institutional research plan: CEZ:AV0Z10100521
Keywords : dihydrogen phosphate * proton conductivity * single crystal structure analysis * neutron diffraction
Subject RIV: CC - Organic Chemistry
Impact factor: 1.006, year: 2009

The three-dimensional skeleton of the structure of the title compound is formed by the chains of the hydrogen phosphate units running approximately parallel to the c-axis. The units are coupled to the chains by three types of hydrogen bonds: strong symmetric O––H––O (O...O = 2.424(4) and 2.425(4) A) and the moderate P––O––H...O––P and P––O...(H2O)...O––P, respectively. Molecules of the doubly protonated 1,4-diazabicyclo[2.2.2]octane moieties are placed in the voids and inaddition for electrostatic interactions they are also hydrogen bonded to the chains of PO4 tetrahedra. The DC conductivity measured at the room temperature along the baxis is very low, while in the perpendicular plane it is for more than two or three orders higher and the nonlinear current vs. potential dependence was registered.
Permanent Link: http://hdl.handle.net/11104/0184039