bis(N,N-dimethyl-1,3-propanediamine)bis(thiocyanato-N)nickel(II) | 49745-86-0

• 分子结构分类: 有机化合物 - 有机硫化合物 - 异硫氰酸盐
• 英文名称: bis(N,N-dimethyl-1,3-propanediamine)bis(thiocyanato-N)nickel(II)
• 英文别名: N,N-dimethyl-1,3-propanediamine nickel(II) thiocyanate
• CAS: 49745-86-0
• 化学式: C₁₂H₂₈N₆NiS₂
• 分子量: 379.217
• InChiKey: POVXPIGHDOUASB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.11
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  125
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  bis(N,N-dimethyl-1,3-propanediamine)bis(thiocyanato-N)nickel(II) 以 neat (no solvent, solid phase) 为溶剂， 生成
  参考文献：
  名称：

  Bis(N,N-dimethyl-1,3-propanediamine)bis(thiocyanato-N)nickel(II), NiL₂(NCS)₂, and its Solid-State Isomer [L= NH₂(CH₂)₃N(CH₃)₂]

  摘要：

  The coordination polyhedron about the Ni-II atom in NiL2(NCS)2, (1), where L = NH2(CH2)(3)N(CH3)2, is a distorted octahedron with the two thiocyanate N and the two unsubstituted N atoms of the ligand defining the equatorial plane; the two dimethylated N atoms occupy trans-axial positions. The six-membered chelate rings are in stable chair conformations. Complex (1), [Ni(C5H14N2)(2)(NCS)(2)], undergoes a thermochromic solid-state phase transition producing an isomer, (2). With the cell volume of (2) approximately double that of (1) and the crystal system remaining triclinic, the space group of the isomer (2) is P1 or .

  DOI：

  10.1107/s010827019700588x