cis-dichlorido-trans-dimethyl-cis-bis(N,N',N''-tricyclohexylphosphoric triamide-κO)tin(IV) | 1311405-89-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磷酸及其衍生物
• 英文名称: cis-dichlorido-trans-dimethyl-cis-bis(N,N',N''-tricyclohexylphosphoric triamide-κO)tin(IV)
• 英文别名: N-bis(cyclohexylamino)phosphorylcyclohexanamine;carbanide;tin(4+);dichloride
• CAS: 1311405-89-6
• 化学式: C₃₈H₇₈Cl₂N₆O₂P₂Sn
• 分子量: 902.64
• InChiKey: GTWZQEOPVRGYCN-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  4.25
• 重原子数：
  51
• 可旋转键数：
  12
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.95
• 拓扑面积：
  106
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  phosphoryl triscyclohexylamide 、 二甲基二氯化锡 以 氯仿 为溶剂， 以80%的产率得到cis-dichlorido-trans-dimethyl-cis-bis(N,N',N''-tricyclohexylphosphoric triamide-κO)tin(IV)
  参考文献：
  名称：

  The hydrogen-bonded dimers ofN,N′,N′′-tricyclohexylphosphoric triamide in new tin(IV) and copper(II) complexes

  摘要：

  In the new tin(IV) and copper(II) complexes, cis-dichlorido-trans-dimethyl-cis-bis(N,N',N''-tricyclohexylphosphoric triamide-kappa O)tin(IV), [Sn(CH3)(2)Cl-2(C18H36N3OP)(2)], (I), and trans-diaquabis(N,N',N''-tricyclohexylphosphoric triamide-kappa O)copper(II) dinitrate-N,N',N''-tricyclohexylphosphoric triamide (1/2), [Cu(C18H36N3OP)(2)(H2O)(2)](NO3)(2)center dot 2C(18)H(36)N(3)OP, (II), the N,N',N''-tricyclohexylphosphoric triamide (PTA) ligands exist as hydrogen-bonded dimers via P=O...H-N interactions around the metal center. The asymmetric unit in (I) consists of one complete complex molecule located on a general position. The SnIV coordination geometry is octahedral with two cis hydrogen-bonded PTA ligands, two cis chloride ligands and two trans methyl groups. The asymmetric unit in (II) contains one half of a [Cu(PTA)(2)(H2O)(2)]2+ dication on a special position (site symmetry for the Cu atom), one nitrate anion and one free PTA molecule, both on general positions. The complex adopts a square-planar trans-[CuO2O2] coordination geometry, with the CuII ion coordinated by two PTA ligands and two water molecules. Each of the noncoordinated PTA molecules is hydrogen bonded to a neighboring coordinated PTA molecule and an adjacent water molecule; the phosphoryl O atom acts as a double-H-atom acceptor. The P atoms in the PTA ligands of both complexes and in the noncoordinated hydrogen-bonded molecules in (II) adopt a slightly distorted tetrahedral environment.

  DOI：

  10.1107/s010827011101403x