[imidazolium][CuCl2(2-butyne-1,4-diol)] | 1000616-71-6

• 英文名称: [imidazolium][CuCl2(2-butyne-1,4-diol)]
• CAS: 1000616-71-6
• 化学式: C₃H₅N₂*C₄H₆Cl₂CuO₂
• 分子量: 289.629
• InChiKey: FWCYXEGNTQBGEX-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  丁炔二醇 、 咪唑盐酸盐 、 copper(l) chloride 在 HCl 作用下， 以 水 为溶剂， 生成 [imidazolium][CuCl2(2-butyne-1,4-diol)]
  参考文献：
  名称：

  Copper(I) complexes with 2-butyne-1,4-diol: Synthesis and crystal structure of the anionic π-complex (ImH)[CuCl2(HOCH2C≡CCH2OH)] (ImH[CuCl2(HOCH2C≡CCH2OH)] (ImH+ is imidazolium cation)

  摘要：

  The crystalline complex ImH[CuCl2(HOCH2C CCH2OH)] has been synthesized by the direct interaction of 2-butyne-1,4-diol with CuCl in concentrated aqueous solution of (ImH)Cl (ImH(+) is imidazolium cation) and studied by X-ray crystallography. The crystals are triclinic, space group P1, a = 7.08(2) angstrom, b = 7.49(1) degrees, c = 10.962(8) angstrom, alpha = 101.76(8)degrees, beta = 95.85(8)degrees, gamma = 99.57(8)degrees, Z = 2. The structure consists of stacks of discrete anions [CuCl2(HOCH2C CCH2OH)](-) arranged along the [100] axis and [ImH](+) cations occupying the free space. The environment of pi-coordinated Cu(I) atoms is trigonal and consists of two chlorine atoms and the C C bond of 2-butyne-1,4-diol molecule. The alcohol groups do not participate in the coordination, but they form strong hydrogen bonds N-H center dot center dot center dot O (H center dot center dot center dot O, 1.76(6) angstrom) and O-H center dot center dot center dot Cl(H center dot center dot center dot Cl, 2.29(5) angstrom).

  DOI：

  10.1134/s0036023607020052