
TY  - JOUR
A1  - Smith, Graham 
A1  - Bott, Raymond C. 
A1  - Rae, A. David 
A1  - Willis, Anthony C. 
T1  - The Modulated Crystal Structure of the Molecular Adduct of 2,4,6-Trinitrobenzoic Acid with 2,6-Diaminopyridine
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 2000
VL  - 53
IS  - 6
SP  - 531
EP  - 534
KW  - Adduct; trinitrobenzoic acid; diaminopyridine; proton transfer; X-ray crystallography.
UR  - https://doi.org/10.1071/CH00072 
N2  - 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. 
ER  -

