[Pd(η2-C4H6N4OS-N,S)Cl2]*CH3OH | 220261-31-4

• 英文名称: [Pd(η2-C4H6N4OS-N,S)Cl2]*CH3OH
• CAS: 220261-31-4
• 化学式: CH₄O*C₄H₆Cl₂N₄OPdS
• 分子量: 367.552
• InChiKey: DCERQGZOWLDQOY-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

• 作为产物：
  描述：

  palladium dichloride 、 4-氨基-3-疏基-6-甲基-4H-[1,2,4]噻嗪-5-酮 以 甲醇 、 乙腈 为溶剂， 以94%的产率得到[Pd(η2-C4H6N4OS-N,S)Cl2]*CH3OH
  参考文献：
  名称：

  Synthesis and Crystal Structure of a New Sulfur-Palladium-Nitrogen Complex

  摘要：

  The reaction of 4-amino-6-methyl-1,2,4-triazine-3(2H)-thione-5-one (AMTTO, 1) with palladium(II) chloride in acetonitrile/methanol leads to the N,S-coordinated complex [Pd(eta(2)-AMTTO-N,S)Cl-2]. CH3OH (2). 2 has been characterized by IR and MS techniques. The ligand 1 and the complex 2 were also investigated by X-ray structure determinations. 1 crystallizes in the space group PI with the lattice dimensions at -70 degrees C: a = 419.6(1), b = 598.2(1), c = 1351.3(1) pm, alpha = 92.23(1), beta = 91.20(1), gamma = 100.51(1)degrees, Z = 2, R-1 = 0.0441. 2 crystallizes in the space group P2(1)/c with the lattice dimensions at 20 degrees C: a = 683.3(1), b = 1323.0(1), c = 1254.2(1) pm, beta = 92.61(1)degrees, Z = 4, R-1 = 0.0361. According to the structure analysis I consists of planar C,N-heterocycles connected by hydrogen bridges forming an infinite chain along [110]. The basic heterocyclic skeleton of 2 is essentially planar and linked three-dimensionally through hydrogen bridges.

  DOI：

  10.1002/(sici)1521-3749(1998120)624:12<1969::aid-zaac1969>3.0.co;2-3