[Cu2(.mu-I)2(η1-S-thiophene-2-carbaldehyde-N1-methyl semicarbazone)2(Ph3P)2] | 1180863-95-9

• 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: [Cu2(.mu-I)2(η1-S-thiophene-2-carbaldehyde-N1-methyl semicarbazone)2(Ph3P)2]
• CAS: 1180863-95-9
• 化学式: C₅₀H₄₈Cu₂I₂N₆P₂S₄
• 分子量: 1304.08
• InChiKey: QXQHYCNMEQAVCM-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.24
• 重原子数：
  66.0
• 可旋转键数：
  14.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  72.84
• 氢给体数：
  4.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  copper(l) iodide 、 thiophene-2-carbaldehyde-N-methyl thiosemicarbazone 、 三苯基膦 以 乙腈 为溶剂， 以72%的产率得到[Cu2(.mu-I)2(η1-S-thiophene-2-carbaldehyde-N1-methyl semicarbazone)2(Ph3P)2]
  参考文献：
  名称：

  The influence of substituents (R) at N1 atom of thiophene-2-carbaldehyde thiosemicarbazones {(C4H3S)HC2N3–N(H)–C1(S)N1HR} on bonding, nuclearity and H-bonded networks of copper(I) complexes

  摘要：

  The nuclearity, bonding and H-bonded networks of copper(I) halide complexes with thiophene-2-carbaldehyde thiosemicarbazones {(C4H3S)HC2=N-3-N(H)-C-1(=S)(NHR)-H-1} are influenced by R substituents at N-1 atom. Thiophene-2-carbaldehyde-N-1-methyl thiosemicarbazone (HttscMe) or thiophene-2-carbaldehyde-N-1-ethyl thiosemicarbazone (HttscEt) have yielded halogen-bridged dinuclear complexes, [Cu-2(mu-X)(2)(eta(1)-S-Htsc)(2)(Ph3P)(2)] (Htsc, X: HttscMe, I, 1; Br, 2; Cl, 3; HttscEt, I, 4; Br, 5; Cl, 6), while thiophene-2-carbaldehyde-N-1-phenyl thiosemicarbazone (HttscPh) has yielded mononuclear complexes, [CuX(eta(1)-S-HttscPh)(2)] (X, I, 7a; Br 8; Cl, 9) and a sulfur bridged dinuclear complex, [Cu-2(mu-S-HttscPh)(2)(eta(1)-S-HttscPh)(2)I-2] 7b co-existing with 7a in the same unit cell. These results are in contrast to S-bridged dimers [Cu-2(mu-S-Httsc)(2)(eta(1)-Br)(2)(Ph3P)(2)] center dot 2H(2)O and [Cu-2(mu-S-Httsc)(2)(eta(1)-Cl)(2)(Ph3P)(2)] center dot 2CH(3)CN obtained for R = H and X = Cl, Br (Httsc = thiophene-2-carbaldehyde thiosemicarbazone) as reported earlier. The intermolecular CHPh center dot center dot center dot pi interaction in 1-3 (2.797 angstrom, 1; 3.264 angstrom, 2; 3.257 angstrom, 3) have formed linear polymers, whereas the CHPh center dot center dot center dot X and N-3 center dot center dot center dot HCH interactions in 4-6 (2.791, 2.69 angstrom, 5; 2.776, 2.745 angstrom, 6, respectively) have led to the formation of H-bonded 2D polymer. The (PhNH)-H-1 center dot center dot center dot pi, interactions (2.547 angstrom, 8, 2.599 angstrom, 9) have formed H-bonded dimers only. The Cu center dot center dot center dot Cu separations are 3.221-3.404 angstrom (1-6). (C) 2009 Published by Elsevier B.V.

  DOI：

  10.1016/j.ica.2009.03.043