Ni(SCN)2(3-tert-butylpyrazole)4 | 473907-15-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡唑类
• 英文名称: Ni(SCN)2(3-tert-butylpyrazole)4
• 英文别名: 5-tert-butyl-1H-pyrazole;nickel(2+);diisothiocyanate
• CAS: 473907-15-2
• 化学式: C₃₀H₄₈N₁₀NiS₂
• 分子量: 671.6
• InChiKey: RCJRPVPNYJCAMR-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

• 作为产物：
  描述：

  nickel(II) perchlorate hexahydrate 、 potassium tetrakis(3-t-butylpyrazolyl)borate 、 potassium thioacyanate 以 甲醇 、 水 为溶剂， 以61%的产率得到Ni(SCN)2(3-tert-butylpyrazole)4
  参考文献：
  名称：

  The comparison of structure and bond between [Ni(pzph)4(NCS)2] and [Ni(pzBut)4(NCS)2]

  摘要：

  Two nickel(Ill) complexes with thiocyanate and different substituted pyrazole ligands, [Ni(pz(R))(4)(SCN)(2)] (R = ph for (1) and n-But for (2), pz(R) = 3-substituted pyrazole), have been synthesized and their crystal structures have been determined. The compound 1 crystallizes in the monoclinic system, space group P2(1)/n, a = 8.591(5) Angstrom, b = 17.936(10) Angstrom, c = 12.861(7) Angstrom, beta = 106.490(10)degrees, Z = 2, R-1 = 0.0665, wR(2) = 0.1375. The compound 2 crystallizes in the monoclinic system, space group P2(1)/c, a = 12.805(3) Angstrom, b = 22.718(5) Angstrom, c = 13.396(3) Angstrom, beta = 94.480(5)degrees, Z = 4, R-1 = 0.0729, wR(2) = 0.1665. The nickel(H) ion in each complex is coordinated by four pyrazole nitrogen atoms and two nitrogen atoms of NCS- to form a distorted octahedron. The two nitrogen atoms of NCS- are located at axial positions and the four nitrogen atoms of pyrazoles are located at equatorial positions. The average Ni-N(pz(R)) and Ni-N(NCS) bond lengths are observed to be 2.111 and 2.068 Angstrom for 1, 2.095 and 2.098 Angstrom for 2, respectively. In 1, the intermolecular hydrogen bonds form quasi 1D structure. The intramolecular hydrogen bonds are found in 2. The spectroscopic and bond properties have also been discussed. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(02)00185-0