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

✍ Scribed by Mizuguchi, J.

• Book ID: 115511769
• Publisher: Oldenbourg Wissenschaftsverlag
• Year: 1999
• Tongue: English
• Weight: 491 KB
• Volume: 214
• Category: Article
• ISSN: 2194-4946
• DOI: 10.1524/zkri.1999.214.10.677

✦ Synopsis

Abstract

The title compound is a mono-thionated derivative of the diketopyrrolopyrrole red-pigment on the market. The crystal data are: C~18~H~12~N~2~OS, M
~r~ = 304.37, monoclinic, P__2~1~/n, a = 7.570(3) Å, b = 4.869(3) Å, c = 19.616(4) Å, β = 99.07(3)°, V = 714.0(6) Å^3^, Z = 2, D
~x~ = 1.416, D
~m~ = 1.372 Mg m^−3^, graphite-monochromated Cu__K~α~, 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.