Cocrystal Structure of the Redox-active Phenylenediamine and Quinonediimine Derivatives

Cocrystal Structure of the Redox-active Phenylenediamine and Quinonediimine Derivatives

The cocrystal structure of diethyl 2,5-bis{[4-(ethoxycarbonyl)phenyl]amino}terephthalate (PDA) and diethyl (3E,6E)-3,6-bis{[4-(ethoxycarbonyl)phenyl]amino}cyclohexa-1,4-diene-1,4-dicarboxylate (QDI) was determined by X-ray crystallography. The compound crystallizes in a triclinic system and was char...

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Veröffentlicht in:X-ray Structure Analysis Online 2019/11/10, Vol.35, pp.63-65
Hauptverfasser: OHMURA, Satoshi D., HIRAO, Toshikazu, MIYOSHI, Norikazu, MORIUCHI, Toshiyuki
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HIRAO, Toshikazu
MIYOSHI, Norikazu
MORIUCHI, Toshiyuki
description The cocrystal structure of diethyl 2,5-bis{[4-(ethoxycarbonyl)phenyl]amino}terephthalate (PDA) and diethyl (3E,6E)-3,6-bis{[4-(ethoxycarbonyl)phenyl]amino}cyclohexa-1,4-diene-1,4-dicarboxylate (QDI) was determined by X-ray crystallography. The compound crystallizes in a triclinic system and was characterized thus: P-1, a = 8.6778(3)Å, b = 13.0702(4)Å, c = 13.5152(4)Å, α = 79.1570(15)°, β = 71.8459(15)°, γ = 72.5962(16)°, Z = 1, V = 1382.28(7)Å3. The R1 [I > 2σ(I)] and wR2 (all data) values are 0.078 and 0.190, respectively, for all 4179 independent reflections. In the crystal, a polymeric alternating arrangement of PDA and QDI exists through a network of π-π interactions, wherein both components adopt an anti-conformation of the π-conjugated backbones.
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The compound crystallizes in a triclinic system and was characterized thus: P-1, a = 8.6778(3)Å, b = 13.0702(4)Å, c = 13.5152(4)Å, α = 79.1570(15)°, β = 71.8459(15)°, γ = 72.5962(16)°, Z = 1, V = 1382.28(7)Å3. The R1 [I &gt; 2σ(I)] and wR2 (all data) values are 0.078 and 0.190, respectively, for all 4179 independent reflections. 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title Cocrystal Structure of the Redox-active Phenylenediamine and Quinonediimine Derivatives
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