(triphenylphosphine)(κ3-N,N,S-bis(3,5-dimethylpyrazolyl)dithioacetate)copper(I) | 1021425-54-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (triphenylphosphine)(κ3-N,N,S-bis(3,5-dimethylpyrazolyl)dithioacetate)copper(I)
• 英文别名: [bis(3,5-dimethylpyrazol-1-yl-κN(2))-dithioacetato-κS](triphenylphosphine-κP)copper(I)；2,2-bis(3,5-dimethylpyrazol-1-yl)ethanedithioate;copper(1+);triphenylphosphane
• CAS: 1021425-54-6
• 化学式: C₃₀H₃₀CuN₄PS₂
• 分子量: 605.247
• InChiKey: HWCYIGFGZXAVFQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  5.68
• 重原子数：
  38
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  68.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (triphenylphosphine)CuCl 、 tetra[(bis(1,3-dimethylpyrazol-1-yl)dithioacetate)aqualithium] 以 二氯甲烷 、 乙腈 为溶剂， 以87%的产率得到(triphenylphosphine)(κ3-N,N,S-bis(3,5-dimethylpyrazolyl)dithioacetate)copper(I)
  参考文献：
  名称：

  [Bis(3,5-dimethylpyrazol-1-yl-κN²)dithioacetato-κS](triphenylphosphine-κP)copper(I)

  摘要：

  In the title compound, [Cu(C12H15N4S2)(C18H15P)], the copper(I) center is tetrahedrally coordinated by one S atom and two N atoms from one bis(3,5-dimethylpyrazol-1-yl)dithioacetate ligand and one P atom from a triphenylphosphine ligand. In the crystal structure, adjacent pyrazole rings are involved in weak pi-pi interactions, thereby forming a one-dimensional zigzag chain running along the b axis.

  DOI：

  10.1107/s0108270107046665

文献信息

• Copper(I)–organophosphine complexes of bis(3,5-dimethylpyrazol-1-yl)dithioacetate ligand
  作者：Maura Pellei、Simone Alidori、Mercedes Camalli、Gaetano Campi、Giancarlo Gioia Lobbia、Marilena Mancini、Grazia Papini、Riccardo Spagna、Carlo Santini

  DOI：10.1016/j.ica.2007.09.017

  日期：2008.4

  scorpionate system. One exception to this stoichiometry was observed in the complex [LCS2]Cu[P(CH2OH)3]2, where two phosphine co-ligands are coordinated to the copper(I) centre. The solid-state X-ray crystal structure of [LCS2]Cu[P(C6H5)3] has been determined. The [LCS2]Cu[P(C6H5)3] complex has a pseudo tetrahedral copper site where the bis(3,5-dimethylpyrazolyl)dithioacetate ligand acts as a κ3-N,N,S donor

  摘要由CuCl，单齿叔膦PR3（PR3 = P（C6H5）3; P（ ）2（4-C6H4COOH）; P（ ）2（2-C6H4COOH）; PTA，1,3,5-三氮杂-7-磷酸金刚烷； P（CH2OH）3，三（羟甲基）膦和双（3,5-二甲基吡唑基）二硫代乙酸锂，Li [LCS2]。已获得[LCS2] Cu [PR3]类型的单核络合物，并通过元素分析，FT-IR，ESI-MS和多核（1H，13C和31P）NMR光谱数据进行了表征；在这些配合物中，配体表现为κ3-N，N，S蝎形系统。在复合物[LCS2] Cu [P（CH2OH）3] 2中观察到这种化学计量的一个例外，其中两个膦共配体与铜（I）中心配位。确定了[LCS2] Cu [P（ ）3]的固态X射线晶体结构。