catena-tri-μ-bromo-cadmate | 137001-73-1

• 分子结构分类: 有机化合物
• 英文名称: catena-tri-μ-bromo-cadmate
• CAS: 137001-73-1
• 化学式: Br₃Cd*C₃H₉OS
• 分子量: 445.292
• InChiKey: OWNDNLCXCIWNGR-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  2.91
• 重原子数：
  9.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  三甲基溴化亚砜 、 cadmium(II) bromide 以 水 为溶剂， 生成 catena-tri-μ-bromo-cadmate
  参考文献：
  名称：

  Structures oftrimethyloxosulfonium salts. V. The catena-tri-μ-chloro-cadmate and the catena-tri-μ-bromo-cadmate

  摘要：

  [(CH3)3SO][CdCl3], M(r) = 311.93, orthorhombic, Pnma, a = 6.688 (1), b = 10.147 (2), c = 13.446 (2) angstrom, V = 912.5 (5) angstrom 3, Z = 4, D(x) = 2.270, D(m) = 2.25 (8) Mg m-3, lambda(Mo K-alpha) = 0.71073 angstrom, mu(Mo K-alpha) = 3.424 mm-1, F(000) = 600, T = 293 K, final R = 0.015, wR = 0.017 for 1256 independent observed reflections. [(CH3)3SO][CdBr3], M(r) = 445.3, orthorhombic, Pnma, a = 6.946 (1), b = 10.543 (2), c = 13.782 (2) angstrom, V = 1009.3 (6) angstrom 3, Z = 4, D(x) = 2.928, D(m) = 2.90 (8) Mg m-3, lambda(Mo K-alpha) = 0.71073 angstrom, mu(Mo K-alpha) = 14.053 mm-1, F(000) = 816, T = 293 K, final R = 0.014, wR = 0.016 for 808 independent observed reflections. These two compounds are isotypic. Each Cd atom is coordinated by six halogen atoms, giving a quasi-regular octahedron; the octahedra, linked by sharing two opposite faces, form linear anionic chains parallel to the a axis. The pyramidal thiocations (CH3)3SO+, located between the anionic chains, have only one symmetry plane. The H atoms were located.

  DOI：

  10.1107/s0108270190013701