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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) July 28, 2010

Structure of 3,6-diphenylpyrrolo[3,4-c]pyrrole-1-on-4-thione

Abstract

The title compound is a mono-thionated derivative of the diketopyrrolopyrrole red-pigment on the market. The crystal data are: C18H12N2OS, Mr = 304.37, monoclinic, P21/n, a = 7.570(3) Å, b = 4.869(3) Å, c = 19.616(4) Å, β = 99.07(3)°, V = 714.0(6) Å3, Z = 2, Dx = 1.416, Dm = 1.372 Mg m−3, graphite-monochromated CuKα, λ = 1.5418 Å, F(000) = 316.00, μ = 2.030 mm−1, T = 296 K, R = 0.073 for 890 reflections. The phenyl rings are twisted out of the planar heterocyclic system by about 6.3(7)°. The oxygen and sulfur atoms are not entirely on the plane of the heterocyclic system, but are located slightly below and above the plane by about 0.17(1) Å and 0.09(1) Å, respectively. The molecules are stacked alternately (upside down) in a herringbone fashion along the b-axis.

Published Online: 2010-7-28
Published in Print: 1999-10-1

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