
%0 Journal Article
%A Smith, Graham 
%A Bott, Raymond C. 
%A Rae, A. David 
%A Willis, Anthony C. 
%T The Modulated Crystal Structure of the Molecular Adduct of 2,4,6-Trinitrobenzoic Acid with 2,6-Diaminopyridine
%J Australian Journal of Chemistry
%D 2000/09/01
%V 53
%N 6
%P 531-534
%K Adduct; trinitrobenzoic acid; diaminopyridine; proton transfer; X-ray crystallography.
%R https://doi.org/10.1071/CH00072
%U https://www.publish.csiro.au/paper/CH00072 
%X The 1 : 1 adduct of 2,4,6-trinitrobenzoic acid (tnba) with 2,6-diaminopyridine (2,6-dap), &#91;(2,6-dap)+(tnba)-&#93;, has been prepared and the low-temperature crystal structure has been determined by X-ray crystallography. A modulated structure has been identified and refined by using a stacking fault model that requires reflection data to be put on three scales depending on an index condition. Crystals are triclinic, space group P1&#8211;, with Z 8 in a cell of dimensions a 13.538(3), b 14.516(4), c 16.480(4) &#197;; &#945; 97.17(2), &#946; 105.69(2), &#947; 106.09(2)&#x02DA;. The structure involves proton transfer from the tnba molecule to the 2,6-dap molecule, with the resulting pyridinium proton and an amine proton interacting with the carboxyl oxygens of the tnba molecule in a primary cyclic hydrogen-bonding association. Additional peripheral hydrogen bonding completes a two-dimensional sheet structure. 
