[CuI(2,11-dithia[3.3]paracyclophane)]*MeCN | 783332-23-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: [CuI(2,11-dithia[3.3]paracyclophane)]*MeCN
• CAS: 783332-23-0
• 化学式: C₂H₃N*C₁₆H₁₆S₂*Cu*I
• 分子量: 503.938
• InChiKey: IBIYAGDUHANBFP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  23.0
• 可旋转键数：
  0.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  23.79
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  [CuI(2,11-dithia[3.3]paracyclophane)]*MeCN 以 neat (no solvent, solid phase) 为溶剂， 生成 [Cu2I2(2,11-dithia[3.3]paracyclophane)2]
  参考文献：
  名称：

  Porous copper(I) complexes of 2,11-dithia[3.3]paracyclophane: desorption and adsorption of guest molecules

  摘要：

  Four copper(I) complexes of 2,11-dithia[3.3]paracyclophane (dtpcp), [CuI(dtpcp)] . MeCN (1), [CuBr(dtpcp)] . MeCN (2), [CuCl(dtpcp)] . MeCN (3) and [Cu2I2(dtPCP)(2)] . Me-thf (4) (Me-thf = 2-methyltetrahydrofuran), have been synthesized and their molecular structures determined by X-ray crystallography. Complexes I and 2 are isostructural, and exhibit 31) networks with elliptical channels along a-axis, which are constructed by dtpcp molecules bridging zigzag CuI and CuBr chains, respectively. Complexes 3 and 4 are 21) porous sheet networks constructed by bridging the zigzag copper-dtpcp chains via rhombic ring of Cu2X2 (X = Cl or 1). All sheets in 3 are packed in an eclipsed manner through pi-pi stackings to generate channels along the a-axis. However, the 2D porous sheets in 4 are packed in an offset mode such that channels are not formed along c-axis. Complexes I and 2 can reversibly incorporate guest acetonitriles without collapse of structures, and the original frameworks of I and 2 are completely recovered after incorporation of guests which are confirmed by X-ray powder diffraction (XRPD) pattern and H-1 NMR spectrum. Additionally, complex I exhibits selectivity in size and polarity for guest inclusion. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.03.057
• 作为产物：
  描述：

  乙腈 、 [Cu2I2(2,11-dithia[3.3]paracyclophane)2] 以 乙腈 为溶剂， 生成 [CuI(2,11-dithia[3.3]paracyclophane)]*MeCN
  参考文献：
  名称：

  Porous copper(I) complexes of 2,11-dithia[3.3]paracyclophane: desorption and adsorption of guest molecules

  摘要：

  Four copper(I) complexes of 2,11-dithia[3.3]paracyclophane (dtpcp), [CuI(dtpcp)] . MeCN (1), [CuBr(dtpcp)] . MeCN (2), [CuCl(dtpcp)] . MeCN (3) and [Cu2I2(dtPCP)(2)] . Me-thf (4) (Me-thf = 2-methyltetrahydrofuran), have been synthesized and their molecular structures determined by X-ray crystallography. Complexes I and 2 are isostructural, and exhibit 31) networks with elliptical channels along a-axis, which are constructed by dtpcp molecules bridging zigzag CuI and CuBr chains, respectively. Complexes 3 and 4 are 21) porous sheet networks constructed by bridging the zigzag copper-dtpcp chains via rhombic ring of Cu2X2 (X = Cl or 1). All sheets in 3 are packed in an eclipsed manner through pi-pi stackings to generate channels along the a-axis. However, the 2D porous sheets in 4 are packed in an offset mode such that channels are not formed along c-axis. Complexes I and 2 can reversibly incorporate guest acetonitriles without collapse of structures, and the original frameworks of I and 2 are completely recovered after incorporation of guests which are confirmed by X-ray powder diffraction (XRPD) pattern and H-1 NMR spectrum. Additionally, complex I exhibits selectivity in size and polarity for guest inclusion. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.03.057