[Cu^II₂(1,3-bis(imidazole-1-ylmethyl)-2,4,6-trimethylbenzene)₂Cl₄] | 876017-99-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [Cu^II₂(1,3-bis(imidazole-1-ylmethyl)-2,4,6-trimethylbenzene)₂Cl₄]
• 英文别名: [Cu2(1,3-bis(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene)2Cl4]；Cubx_phcnssn_298k；dicopper;1-[[3-(imidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]imidazole;tetrachloride
• CAS: 876017-99-1
• 化学式: C₃₄H₄₀Cl₄Cu₂N₈
• 分子量: 829.649
• InChiKey: NLLOIOHFZVOUMF-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -5.79
• 重原子数：
  48
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  71.3
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  [Cu^II₂(1,3-bis(imidazole-1-ylmethyl)-2,4,6-trimethylbenzene)₂Cl₄] 、 碘 以 neat (no solvent, solid phase) 为溶剂， 生成 [Cu2(1,3-bis(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene)2Cl4]*I2
  参考文献：
  名称：

  Permeability of a Seemingly Nonporous Crystal Formed by a Discrete Metallocyclic Complex

  摘要：

  We describe the structure and permeability of a crystalline material that appears to be nonporous in a conventional sense. The material is initially formed as a solvate, and removal of the solvent molecules under relatively mild conditions proceeds via a single-crystal to single-crystal transformation, leaving the host structure intact. Although discrete unoccupied voids of 108 A3 are present in the structure, it is not possible to map open channels that represent an intuitive pathway for guest diffusion. Despite the apparent absence of pores, the material is permeable to a variety of gases including H2, O2, N2, CO, CH4, CO2, and I2. These findings show that porosity in crystalline systems cannot always be rationalized by considering the static structures and that as-yet unknown dynamic and cooperative mechanisms prevail by which porosity can be induced.

  DOI：

  10.1021/ja057122h
• 作为产物：
  描述：

  2,4-双(氯甲基)三甲基苯 以 甲醇 为溶剂， 反应 48.0h， 生成 [Cu^II₂(1,3-bis(imidazole-1-ylmethyl)-2,4,6-trimethylbenzene)₂Cl₄]
  参考文献：
  名称：

  Threading the needle: guest transport in a versatile 0D porous molecular crystal

  摘要：

  [Cu2(1,3-双(咪唑-1-基甲基)-2,4,6-三甲基苯)2Cl4]·2CH3OH的多孔主体晶体，尽管缺乏永久通道，但对一系列小有机客体具有渗透性。

  DOI：

  10.1039/c7cc06676g

文献信息

• Discrete M2L2 metallacycle and M2L4 cage frameworks and anion competitive reactions of Cu2L4 type receptor
  作者：Hong-Ke Liu、Ying Cai、Wenping Luo、Fengyu Tong、Chunxiang You、Shenghong Lü、Xiaohua Huang、Heng-Yun Ye、Fu Su、Xiujian Wang

  DOI：10.1016/j.inoche.2009.03.017

  日期：2009.6

  Complexes [Cu-2(bitmb)(2)Cl-4] (1), [(CH3OH)(NO3) subset of Cu-2(bitmb)(4)](NO3)(3) center dot CH3OH center dot 6 H2O (2) and [BF4 subset of Cu-2(bitmb)(4)](BF4)(3) center dot 2CH(3)OH center dot 4H(2)O (3) are obtained by reaction of bitmb and Cu2+ salts with different anions (BF4-, NO3- or Cl-) at different M:L ratio (1:1, 1:2 or 1:2). The results reveal that complex 1 is a neutral Cu2L2 rectangle and complexes 2 and 3 are M2L4 cage-like frameworks with an anion as guest. The anion competitive reaction of the Cu2L4 type receptor with tetrahedral, triangular and spherical anions (ClO4-, BF4-, NO3- and Cl-) is reported. The anion competitive experiments demonstrate that the anion selective order is ClO4- > BF4- > NO3- > Cl-, and ClO4- is the biggest and most preferable one, so far. (C) 2009 Elsevier B.V. All rights reserved.