tetrakis(μ-3,5-dinitrobenzoato-κ2O:O')bis[(3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione-κO2)copper(II)] | 934282-29-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: tetrakis(μ-3,5-dinitrobenzoato-κ2O:O')bis[(3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione-κO2)copper(II)]
• 英文别名: tetrakis(μ-3,5-dinitrobenzoato-κ2O,O')bis[(caffeine-κO)copper(II)]
• CAS: 934282-29-8
• 化学式: C₄₄H₃₂Cu₂N₁₆O₂₈
• 分子量: 1359.92
• InChiKey: YDRIMDXJEXIOTA-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：

  [Cu2(OAc)4(H2O)2] 、 咖啡因 、 3,5-二硝基苯甲酸 以 水 为溶剂， 生成 tetrakis(μ-3,5-dinitrobenzoato-κ2O:O')bis[(3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione-κO2)copper(II)]
  参考文献：
  名称：

  UnusualO-coordination of caffeine in tetrakis(μ-3,5-dinitrobenzoato-κ²O:O′)bis[(caffeine-κO)copper(II)]

  摘要：

  The title compound {systematic name: tetrakis(mu-3,5-dinitro-benzoato-k(2) O:O ') bis[(3,7- dihydro-1,3,7-trimethyl-1H-purine-2,6- dione-kO(2)) copper(II)]}, [Cu-2(C7H3N2O6)(4)(C8H10N4O2)(2)], consists of paddle-wheel dimeric tetrakis(mu-3,5-dinitro-benzoato- k(2)O: O ') dicopper(II) units with O-coordinated caffeine molecules in both apical positions. The entire dimeric molecule lies on a tetragonal inversion (4) over bar axis, and thus one nitrobenzoate anion with one Cu atom in a special position belong to the independent part of the molecule. The caffeine ligand bonded to the Cu atom is disordered on a local twofold non-crystallographic axis coincident with the (4) over bar axis. A pi-pi stacking interaction is observed between the caffeine rings and adjacent symmetry-related benzene rings of the 3,5-dinitrobenzoate anions.

  DOI：

  10.1107/s0108270106025467