氧化还原活性苯二胺和醌二亚胺衍生物的共晶结构

IF 0.1 Q4 CRYSTALLOGRAPHY X-ray Structure Analysis Online Pub Date : 2019-11-10 DOI:10.2116/xraystruct.35.63
S. Ohmura, T. Hirao, N. Miyoshi, T. Moriuchi
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引用次数: 1

摘要

用X射线晶体学方法测定了2,5-双{[4-(乙氧羰基)苯基]氨基}对苯二甲酸二乙酯(PDA)和(3E,6E)-3,6-双{[4(乙氧基羰基)苯基]氨基}环己-1,4-二烯-1,4-二羧酸二乙酯(QDI)的共晶结构。该化合物在三斜晶系中结晶,其特征如下:P-1,a=8.6778(3)a,b=13.0702(4)a,c=13.5152(4)a.α=79.1570(15)°,β=71.8459(15)℃,γ=72.5962(16)°,Z=1,V=1382.28(7)A3。对于所有4179个独立反射,R1[I>2σ(I)]和wR2(所有数据)值分别为0.078和0.190。在晶体中,PDA和QDI的聚合物交替排列通过π-π相互作用网络存在,其中两种成分都采用π-共轭主链的反构象。
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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 characterized thus: P-1, a = 8.6778(3)A, b =13.0702(4)A, c = 13.5152(4)A, α = 79.1570(15)°, β = 71.8459(15)°, γ = 72.5962(16)°, Z = 1, V = 1382.28(7)A3. 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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来源期刊
CiteScore
0.60
自引率
50.00%
发文量
17
期刊最新文献
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