tris-(O-isopropylxanthato)-chromium(III) | 70843-62-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: tris-(O-isopropylxanthato)-chromium(III)
• 英文别名: Chromium (III) isopropylxanthate；chromium(3+);propan-2-yloxymethanedithioate
• CAS: 70843-62-8
• 化学式: C₁₂H₂₁CrO₃S₆
• 分子量: 457.689
• InChiKey: YLCBLTDXEVOSPH-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  3.73
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  127
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  chromium chloride hexahydrate 、 potassium isopropylxanthate 以 水 为溶剂， 生成 tris-(O-isopropylxanthato)-chromium(III)
  参考文献：
  名称：

  Crystal and molecular structure of tris-(O-isopropylxanthato)-chromium(III)

  摘要：

  The title compound has been synthesized by the reaction of CrCl3 . 6H2O with K{S2COCH(CH3)2} in a 1:3 molar ratio in an aqueous medium. It has been characterized by elemental analysis and IR spectral studies. Crystals of Cr{S2COCH(CH3)2}3 are monoclinic, space group P2(1)/n with a = 10.002(2), b = 10.973(1), c = 18.961(6) angstrom, beta = 91.78(2)-degrees, V = 2079.9 angstrom 3, Z = 4, D(calc) = 1.46 g cm-3, monochromatic radiation (Mo-K-alpha), lambda = 0.71069 angstrom, mu = 11.2 cm-1, F(0 0 0) = 948, T = 295K, final R = 0.0320 for 2641 reflections. The environment of the chromium atom is based on an octahedral geometry having six sulfur donor atoms from three symmetrically chelated ligands with average distances: Cr-S = 2.396(9) angstrom, C-S = 1.690(3) angstrom and C-O = 1.315(3) angstrom. The bond distance between oxygen atom and the carbon atom of the isopropyl group (O-C(av) = 1.478(4) angstrom) suggests that the form -S2(-)C = O(+)CH(CH3)2 contributes significantly to the structure of the isopropyl group.

  DOI：

  10.1007/bf01156079