(1,4,7,10-tetraazacyclododecane)copper(II) sulfate | 76633-50-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: (1,4,7,10-tetraazacyclododecane)copper(II) sulfate
• CAS: 76633-50-6
• 化学式: C₈H₂₀CuN₄*O₄S
• 分子量: 331.883
• InChiKey: OKFJCGZBUCFRNU-UHFFFAOYSA-L

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

• 作为反应物：
  描述：

  (1,4,7,10-tetraazacyclododecane)copper(II) sulfate 、 calcium thiocyanate*4H2O 以 水 为溶剂， 生成 bis[(1,4,7,10-tetraazacyclododecane-κ(4)N)(thiocyanato-S)copper(II)] diaqatetrakis(isothiocyanato-N)calate(2-) dihydrate
  参考文献：
  名称：

  Bis[(1,4,7,10-tetraazacyclododecane-κ⁴N)(thiocyanato-S)copper(II)] Diaquatetrakis(isothiocyanato-N)calcate(2–) Dihydrate

  摘要：

  The Ca-II ion of the title complex, [Cu(SCN)(C8H20N4)](2)-[Ca(NCS)(4)(H2O)(2)]. 2H(2)O, is situated at an inversion center. The coordination geometry around the Cu-II ion is a symmetrical square pyramid with the tetraamine N atoms equatorial and thiocyanato S atom axial. The four donor N atoms of the macrocyclic ligand form a buckled plane, with the Cu-II ion lying 0.553(1) Angstrom out of this plane towards the thiocyanato soup. Hydrogen bonds between the water molecules and thiocyanato groups help stabilize the crystal structure. A water molecule binds the Cu-II complex and the Ca-II complex together through hydrogen bonds.

  DOI：

  10.1107/s0108270197008639