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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 title compound diethylammonium tris (5-methyl-2-benzothiazolyl) borane (C28H29BN4S3 (Mr = 527.57) belongs to the triclinic system with space group P1 and unit cell parameters a = 0 .397 (8) nm, b = 1.1742 (6) nm, c = 1.3100 (2) nm, α = 104.29 .58 (5) °, V = 1.3790 nm3, Z = 2, Dc = 1.270 g / cm3, μ (MoKα) = 2.804 cm- 1. The structural deviation factor R = 0.0648, Rw = 0737. The structural determination shows that the electron effect of the methyl substituent leads to the average bond length of the boron-carbon bond, indicating that the π-electron feedback of the heterocyclic ring on the boron atom and the feedback of the nitrogen atom on the boron atom relationship.