The crystal and molecular structure of bis-9-borabicyclo[3,3,1]nonane: a study of the boron–carbon bond
The crystal and molecular structure of bis-9-borabicyclo[3,3,1]nonane: a study of the boron–carbon bond
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双-9-硼双环[3,3,1]壬烷的晶体和分子结构：硼-碳键的研究
DOI：
10.1107/s0567740873005261
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发表时间：
1973
期刊：
影响因子：
--
通讯作者：
C. Krüger
中科院分区：
文献类型：
--
作者：
D. J. Brauer;C. Krüger
利用室温下采集的三维单晶x射线数据，用计数法测定了双-9-硼环[3,3,1]壬烷的晶体结构。化合物在单斜空间群C2/m中结晶，a= 14.5351 (8), b= 15.492 (1), c= 6.8847 (5), a, 8= 92.737 (8)， Z= 4。计算密度为1-047 g cm-3。基于1121次观测到的反射，全矩阵最小二乘细化得到了0.079的R。单元胞包含两个独立的氢化物桥接二聚体，中心位于C2h （2/m）对称位点。分子对称性不明显偏离D2h （mmm）。虽然分子不表现出严格的刚体运动，但由于振动运动对键长进行了修正。BC (I)距离为1“567 (2)A（修正1.573 A）， BB'键长为1.818(3)/1,（修正1.821 A）， C (1)-BC(8)角为111.8(3)。将上述键长与二硼烷、三甲基硼烷和四甲基二硼烷中的相应值进行了比较。
The crystal structure of bis-9-borabicyclo [3, 3, 1] nonane has been determined from three-dimensional single-crystal X-ray data collected at room temperature by counter methods. The compound crystallizes in the monoclinic space group C2/m with a= 14.5351 (8), b= 15.492 (1), c= 6.8847 (5) A,, 8= 92.737 (8), Z= 4. The calculated density is 1-047 g cm-3. Full-matrix least-squares refinement yielded an R of 0.079 based on 1121 observed reflexions. The unit cell contains two independent hydride-bridged dimers centred at C2h (2/m) symmetry sites. The molecular symmetry does not deviate significantly from D2h (mmm). Corrections to bond lengths due to librational motion have been applied although the molecules do not exhibit rigorous rigid-body motion. The BC (I) distance is 1" 567 (2) A (corrected 1.573 A), the BB'bond length is 1.818 (3)/1,(corrected 1.821 A), and the C (1)-BC (8) angle is 111.8 (3). The above bond lengths are compared with the corresponding values in diborane, trimethylborane and tetra-methyldiborane.