closo-3,3,3-(CO)3-3,1,2-FeC2B9H11 | 131345-83-0

• 英文名称: closo-3,3,3-(CO)3-3,1,2-FeC2B9H11
• CAS: 131345-83-0
• 化学式: C₅H₁₁B₉FeO₃
• 分子量: 272.287
• InChiKey: KQKMTDBKCZDGCK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  closo-3,3,3-(CO)3-3,1,2-FeC2B9H11 以 苯 为溶剂， 以89%的产率得到closo-3-(η6-benzene)-3,1,2-FeC2B9H11
  参考文献：
  名称：

  合成和分子结构闭合碳-3-（η 6 -C 6 H ^ 6）-3,1,2-FEC 2乙9 ħ 11

  摘要：

  混合夹心复合物，闭合碳-3-（η 6 -C 6 H ^ 6）-3,1,2-FEC 2乙9 ħ 11（2），已经以高收率制备了光解闭合碳-3， 3,3-（CO）3 -3,1,2-FeC 2 B 9 H 11（1）在苯中。的分子结构2已通过X射线衍射研究确定。化合物2结晶的斜方晶空间群PMCn寄存器（标准设置晶Pnma用）一个7.693（1）埃，b 9.001（2）埃，Ç 18.420（3）埃，V 1276埃3，与ž = 4（由反射镜平面中相关的8个半分子X = ）。通过重原子方法将结构解析为861个独立反射的最终差异指数R = 0.053，R w = 0.067。

  DOI：

  10.1016/0022-328x(90)87220-8
• 作为产物：
  描述：

  、 copper(l) chloride 在 CO 作用下， 以 四氢呋喃 为溶剂， 以39%的产率得到closo-3,3,3-(CO)3-3,1,2-FeC2B9H11
  参考文献：
  名称：

  Synthesis and structural characterization of mononuclear iron(II) ferracarboranes

  摘要：

  Neutral iron(II) ferracarboranes of the type [closo-3-CO-3-L-3-L'-3,1,2-FeC2B9H11] (3, L = CO, L' = PPh3; 4, L = PPh3, L' = CH3CN; 5, L = CO, L' = CH3CN; 6 L = CO, L' = P(OCH3)3; 7, L = L' = P(OCH3)3; 8, L = L' = CO) have been prepared by the Cu(I) oxidation of the dimeric iron dicarbollide complex [closo-3-CO-3,3'-(mu-CO)-3,1,2-FeC2B9H11]2(2-) (2) in the presence of the designated monodentate ligands. Complexes 3, 4, 7, and 8 have been structurally characterized by single-crystal X-ray diffraction. Crystallographic parameters are as follows (compound: crystal system; space group; crystal parameters; Z; unique data (I > 3-sigma(I)); R,R(w)). 3: monoclinic; A2/a; a = 18.384 (3) angstrom, b = 12.762 (2) angstrom, c = 23.059 (3) angstrom, beta = 104.081 (4)-degrees; 8; 1780; 7.4, 8.8. 4: monoclinic; C2/a; a = 28.050 (2) angstrom, b = 11.5715 (9) angstrom, c = 19.042 (2) angstrom, beta = 116.846 (2)-degrees; 8; 1702; 6.5, 7.7. 7: orthorhombic; Pbnm (standard setting Pnma); a = 10.397 (2) angstrom, b = 14.419 (3) angstrom, c = 15.092 (3) angstrom; 4; 1051; 7.1, 8.9. 8: monoclinic; P2(1)/n; a = 6.971 (4) angstrom, b = 15.900 (9) angstrom, c = 11.237 (7) angstrom, beta = 91.42 (2)-degrees; 4; 1108; 6.2, 7.4. The closo 12-vertex icosahedral geometry comprising a polyhedral (d6Fe)C2B9 framework and the pseudooctahedral coordination exhibited by the iron atom are common structural features displayed by all four ferracarboranes.

  DOI：

  10.1021/om00049a028

文献信息

• Lee, Sharon S.; Knobler, Carolyn B.; Hawthorne, M. Frederick, Organometallics, 1991, vol. 10, # 4, p. 1054 - 1062
  作者：Lee, Sharon S.、Knobler, Carolyn B.、Hawthorne, M. Frederick

  DOI：——

  日期：——