di-[(N-allylisoquinolinium)copper(I) bromide] | 847340-98-1

• 英文名称: di-[(N-allylisoquinolinium)copper(I) bromide]
• CAS: 847340-98-1
• 化学式: C₂₄H₂₄Br₄Cu₂N₂
• 分子量: 787.176
• InChiKey: YTJAJBHSOUEEOD-UHFFFAOYSA-J

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：

  N-allylisoquinilinium chloride 以 乙醇 为溶剂， 生成 di-[(N-allylisoquinolinium)copper(I) bromide]
  参考文献：
  名称：

  Copper complexes with N-allylisoquinolinium halides: Synthesis and crystal structures of [C9H7N(C3H5)]2CuIICl2.86Br1.14, [C9H7N(C3H5)CuIBr2] · H2O, and [C9H7N(C3H5)CuIBr2]

  摘要：

  Crystals of the copper bromide complexes with N-allylisoquinolinium halides of the composition [C9H7N(C3H5)](2)(CuCl2.86Br1.14)-Cl-II (I), [C9H7N(C3H5)](CuBr2)-Br-I center dot H2O (II), and [C9H7N(C3H5)](CuBr2)-Br-I (III) are prepared by ac electrochemical synthesis, and their structures are studied by X-ray diffraction analysis (DARCh-1 (for I) and KUMA/CCD (for II and III) diffractometers). The crystals of compound I are monoclinic: space group P2(1)/n, a = 15.053(5) angstrom, b = 10.486(4) angstrom, c = 17.179(10) angstrom, gamma = 109.77(3)degrees, V = 2552(4) angstrom(3), Z = 4. The crystals of complex II are triclinic: space group P 1, a = 7.040(1) angstrom, b = 7.610(2) angstrom, c = 12.460(2) angstrom, alpha = 79.54(3)angstrom, beta = 86.73(3)degrees, gamma = 89.51(1)degrees, V = 655.4(2) angstrom(3), Z = 2. The crystals of complex III are monoclinic: space group P2(1)/n, a = 12.799(1) angstrom, b = 7.692(1) angstrom, c = 13.491(1) angstrom, beta = 111.08(1)degrees, V = 1239.3(2) angstrom(3), Z = 4. The structure of compound I is built of the (CuX42)-X-II-tetrahedra and N-allylisoquinolinium cations united by the C-H center dot center dot center dot X contacts into corrugated layers. The crystal structure of pi-complex II is formed of dimers of the composition [C9H7(C3H5)](2) (Cu2Br4)-Br-I forming layers in the direction of the z axis due to the C-H center dot center dot center dot X contacts. An important role in structure formation belongs to water molecules that cross-link the organometallic layers through the O-H center dot center dot center dot X contacts into a three-dimensional framework. When kept in the mother liquor for 6 months, the crystals of compound II transformed into crystals of compound III, whose structure consists of {[C9H7(C3H5)](2)(Cu2Br4)-Br-I} (n) columns united through the C-H center dot center dot center dot Br contacts (H center dot center dot center dot Br 2.84(3)-2.92(4) angstrom) into a three-dimensional framework.

  DOI：

  10.1134/s1070328407070056