The crystal structure of a stable benzocyclobutene. II. 2,7-Di-t-butyl-10,10,11,11-tetracyano-4,5,9,12-tetraphenyltetracyclo[6.4.0.03,6.09,12]dodeca-1(8),2,4,6-tetraene.
The crystal structure of a stable benzocyclobutene. II. 2,7-Di-t-butyl-10,10,11,11-tetracyano-4,5,9,12-tetraphenyltetracyclo[6.4.0.03,6.09,12]dodeca-1(8),2,4,6-tetraene.
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稳定的苯并环丁烯的晶体结构。
DOI：
10.1246/bcsj.51.985
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发表时间：
1978
影响因子：
4
通讯作者：
Y. Sasada
中科院分区：
文献类型：
--
作者：
H. Tsukada;H. Shimanouchi;Y. Sasada
作为研究苯环丁烯衍生物反应机理的第一步，标题化合物已用X-射线衍射法确定。晶体属单斜晶系，空间群P21/n，a=28.117(3)，b=11.148(1)，c=13.167(1)A，β=97.26(1)°。不对称单元含有标题化合物和乙腈的一个分子。用直接法求解结构，用块对角线最小二乘法进行修正，最终得到5,456个反射的R因子为0.088。分子骨架由苯二环丁烯形成的平面十元环和由四氰乙烯(TCNE)加成的轻微折叠的四元环组成。计算了苯二环丁烯与TCNE之间可能的接近方式的非键相互作用能。所得结果与四元环的折叠定性一致。
As the first step in the investigation of the reaction mechanism of a benzocyclobutene derivatives, the title compound has been determined by the X-ray diffraction method. The crystals are monoclinic; space group P21/n; a=28.117(3), b=11.148(1), c=13.167(1) A, and β=97.26(1)°. The asymmetric unit contains one molecule of the title compound and acetonitrile. The structure was solved by the direct method and refined by the block-diagonal least-squares method to a final R factor of 0.088 for 5456 observed reflections. The molecular framework consists of a planar ten-membered ring from benzodicyclobutene and a slightly folded four-membered ring formed by the addition of tetracyanoethylene (TCNE). Calculation has been undertaken for the non-bonded interaction energy of possible modes of approach between benzodicyclobutene and TCNE. The results are in qualitative agreement with the folding of the four-membered ring.