二乙胺合三（5-甲基-2-苯并噻唑基）硼烷的晶体结构

二乙胺合三（5-甲基-2-苯并噻唑基）硼烷的晶体结构 CRYSTAL AND MOLECULAR STRUCTURE OF TRIS（5 METHYL 2 BENZOTHIAZOLYL） BORANE DIETHYLAMINE ADDUCT 袁国正 Yuan Guozheng 1 first-author 张桂森 Zhang Guisen 1 武汉大学化学系 武汉大学化学系 College of Chemistry,Wuhan University College of Chemistry,Wuhan University 标题化合物二乙胺合三（５－甲基－２－苯并噻唑基）硼烷(Ｃ２８Ｈ２９ＢＮ４Ｓ３（Ｍｒ＝５２７．５７）的晶体属于三斜晶系，空间群为Ｐ１，晶胞参数ａ＝０．３９７（８）ｎｍ，ｂ＝１．１７４２（６）ｎｍ，ｃ＝１．３１００（２）ｎｍ，α＝１０４．２９（２）°，β＝９２．９９（３）°，γ＝９８．５８（５）°，Ｖ＝１．３７９０ｎｍ３，Ｚ＝２，Ｄｃ＝１．２７０ｇ／ｃｍ３，μ（ＭｏＫα）＝２．８０４ｃｍ－１．结构的偏离因子Ｒ＝０．０６４８，Ｒｗ＝０．０７３７．结构测定表明，甲基取代基的电子效应导致硼碳键键长的平均化，预示杂环对硼原子的π－电子反馈与胺基氮原子对硼原子的反馈有彼消此长的关系． The crystal structure of diethylaminotris（5 methyl 2 benzothiazolyl） borane was determined by X ray diffraction methods. The crystallographic date are as follows:Crystal belongs to triclinic, space group P 1 , a =0.397（8）nm, b =1 174 2（6）nm, c =1.310 0（2）nm, α =104 29（2）°, β =92 99（3）°, γ =98 58（5）°, V =1.379 0 nm 3, Z=2,D c =1 270 g/cm 3, μ （Mo K α ）=2 804 cm -1 . The structure of the title compound was solved by direct methods and refined by full matrix least squares pricedures to a final R of 0.064 8 and R w of 0.049 for 367 1 reflections with I≥3σ（I ）. The results show that the electronic effects of 5 methyl substituted make its B—C bonds equalization and N—B bond significantly shorten 苯并噻唑 硼烷 晶体结构 benzothiazolyl borane crystal structure O741.6;O627.31 1998-04-01 2021-04-01 4