Mousty, Christine, Therias, S., Aboab, Bettina, Molinie, Philippe, Queignec, M., Leone, Philippe, Rossignol, Cécile, Palvadeau, Pierre, Synthèse et étude de systèmes à intêret biologique (SEESIB), Université Blaise Pascal - Clermont-Ferrand 2 (UBP)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Institut des Matériaux Jean Rouxel (IMN), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Université de Nantes (UN), Université Blaise Pascal - Clermont-Ferrand 2 (UBP)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Nantes (UN)-Université de Nantes (UN)-Ecole Polytechnique de l'Université de Nantes (EPUN), and Université de Nantes (UN)-Université de Nantes (UN)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
International audience; 2,2'-Azinobis(3-ethylbenzothiazoline-6-sulfonate), ABTS, has been studied by X-ray crystallog. and its structure solved from single crystal diffraction data. The title compd. has monoclinic symmetry and belongs to the P21/c space group. Cell parameters are: a=0.8707(1), b=3.6843(7), and c=0.8222(1) nm,α=97.18(3)° with four formula units per cryst. cell. The structure is built of two types of pseudo-planar mols. ABTS crystallizes with two very labile water mols. as demonstrated from the structural detn. and supported by IR and thermogravimetric analyses. From the structural detn. and the calcd. spin d. matrix, it is possible to explain the complex ESR behavior of ABTS and its intercalated derivs. previously obsd. in the solid state. Changes in ESR spectra with temp. mainly arise from water mol. removal, and not from mol. deformations or thermally activated electron transfers.