Collect. Czech. Chem. Commun. 1995, 60, 576-582
https://doi.org/10.1135/cccc19950576

Crystal and Molecular Structure Determination of N,N'-Diphenylacetamidinium Trifluoroacetate

Jan Ondráčeka, Svetlana Pakhomovaa, Bohumil Kratochvíla and Svatava Smrčkováb

a Department of Solid State Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6, Czech Republic
b Department of Organic Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6, Czech Republic

Abstract

The structure of N,N'-diphenylacetamidinium trifluoroacetate - a model of the lactate dehydrogenase binding site - was solved by direct methods and anisotropically refined to R = 0.032 for 1 475 unique observed reflections. The compound crystallizes in the monoclinic space group P21/m, a = 5.942(1), b = 17.256(2), c = 7.817(1) Å, β = 103.05(1)°, V = 780.8(1) Å3, Z = 2, Dcalc = 1.38 g cm-3, μ(MoKα) = 0.11 mm-1, F(000) = 336.