TY - JOUR
T1 - The modulated crystal structure of the molecular adduct of 2,4,6-trinitrobenzoic acid with 2,6-diaminopyridine
AU - Smith, Graham
AU - Bott, Raymond C.
AU - Rae, A. David
AU - Willis, Anthony C.
PY - 2000
Y1 - 2000
N2 - The 1 : 1 adduct of 2,4,6-trinitrobenzoic acid (tnba) with 2,6-diaminopyridine (2,6-dap), [(2,6-dap)+(tnba)-], 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 P Ī, with Z 8 in a cell of dimensions a 13.538(3), b 14.516(4), c 16.480(4) Å; α 97.17(2), β 105.69(2), γ 106.09(2)°. 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. $ CSIRO 2000.
AB - The 1 : 1 adduct of 2,4,6-trinitrobenzoic acid (tnba) with 2,6-diaminopyridine (2,6-dap), [(2,6-dap)+(tnba)-], 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 P Ī, with Z 8 in a cell of dimensions a 13.538(3), b 14.516(4), c 16.480(4) Å; α 97.17(2), β 105.69(2), γ 106.09(2)°. 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. $ CSIRO 2000.
KW - Adduct
KW - Diaminopyridine
KW - Proton transfer
KW - Trinitrobenzoic acid
KW - X-ray crystallography
UR - http://www.scopus.com/inward/record.url?scp=0000786955&partnerID=8YFLogxK
U2 - 10.1071/ch00072
DO - 10.1071/ch00072
M3 - Article
SN - 0004-9425
VL - 53
SP - 531
EP - 534
JO - Australian Journal of Chemistry
JF - Australian Journal of Chemistry
IS - 6
ER -