Chloranilic acid: a redetermination at 100 K.
Chloranilic acid: a redetermination at 100 K.
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氯苯甲酸：在 100 K 下重新测定。
DOI：
10.1107/s1600536810003387
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发表时间：
2010-01-30
期刊：
影响因子：
--
通讯作者：
Kubicki M
中科院分区：
文献类型：
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作者：
Dutkiewicz G;Yathirajan HS;Al-Arique QN;Narayana B;Kubicki M
氯冉酸C6 H2 Cl 2 O 4的晶体结构首先由Andersen在1967年描述[Andersen，E. K.（1967年）。Acta Cryst.22，188-191]在室温下使用视觉估计的强度。考虑到标题化合物的重要性，我们重新测定了100（1）K时的结构。 近似平面的分子[环原子与环平均平面的最大偏差为0.0014（9）π，其他原子为0.029（3）π]占据了一个特殊的位置，位于对称中心的对面。 在晶体结构中，由O-H O相互作用维持的二维氢键网络近似平行于[101]。二维层进一步以平行方式堆积，通过Cl <$Cl相互作用稳定[Cl <$Cl = 3.2838（8）°，C-Cl <$Cl = 152.96（6）°]。
The crystal structure of chloranilic acid, C6H2Cl2O4, was first described by Andersen in 1967 [Andersen, E. K. (1967). Acta Cryst. 22, 188–191] at room temperature using visually estimated intensities. Taking into account the importance of the title compound, we have redetermined the structure at 100 (1) K. The approximately planar molecule [the maximum deviation from the mean plane through the ring is 0.0014 (9) Å for the ring atoms and 0.029 (3) Å for the other atoms] occupies a special position, lying across the center of symmetry. In the crystal structure, a two-dimensional hydrogen-bonded network sustained by O—H⋯O interactions runs approximately parallel to [101]. The two-dimensional layers are further packed in a parallel fashion, stabilized by Cl⋯Cl interactions [Cl⋯Cl = 3.2838 (8) Å, C—Cl⋯Cl = 152.96 (6)°].