chlororuthenocenium tetrafluoroborate | 179922-42-0

• 英文名称: chlororuthenocenium tetrafluoroborate
• CAS: 179922-42-0
• 化学式: BF₄*C₁₀H₁₀ClRu
• 分子量: 353.517
• InChiKey: RCZYWJSQZYXGBM-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  biruthenocene 、 chlororuthenocenium tetrafluoroborate 以 二氯甲烷 为溶剂， 以70%的产率得到chlorobiruthenocenium tetrafluoroborate
  参考文献：
  名称：

  Molecular structure of chlororuthenocenium +BF4− and chlorobiruthenocenium +BF4− salts

  摘要：

  The structures of chlororuthenocenium(+)BF(4)(-) ([RcHCl](BF4-)-B-+, 1) and chlorobiruthenocenium(+)BF(4)(-) ([RcRcCl](BF4-)-B-+, 2) were determined by single-crystal X-ray diffraction studies. The crystal form of 1 is monoclinic, space group P2(1)/c, a = 7.801(6), b = 14.370(6), c = 10.422(3) Angstrom, beta = 91.91(4)degrees, Z = 4, with the final R = 0.032 and Rw = 0.038. The cyclopentadienyl (Cp) rings in the cation are slanted greatly (dihedral angle, 34.54 degrees) according to the Ru-IV-Cl bond (2.417(2) Angstrom) formation. The crystal form of 2 is monoclinic, space group P2(1)/n, a = 24.539(4), b = 10.627(5), c = 7.333(4) Angstrom, beta = 93.57(3)degrees, Z = 4, with the final R = 0.044 and Rw = 0.033. The cation formulated as [Ru(II)Cp(C5H4C5H4)CpRu(IV)Cl](+) exists in a trans-conformation, as in the case of neutral biruthenocene (RcRc). The distance between the Ru-II and Ru-IV (5.366(1) Angstrom) indicates the absence of metal-metal interaction. The Cp and C5H4 planes in the [Cp(C5H4)RuCl](+) moiety are more slanted (dihedral angle, 39.98 degrees) than that of 1. Moreover, the fulvalene ligand (C5H4C5H4) is not planar owing to the repulsion between the Cl and the two C-1 atoms which connect the two C5H4 moieties.

  DOI：

  10.1016/0022-328x(96)06119-0