[Zn(1,3-diazepane-2-thione)2(acetate)2]*H2O | 943035-39-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 英文名称: [Zn(1,3-diazepane-2-thione)2(acetate)2]*H2O
• 英文别名: [Zn(Diap)2(OAc)2]*H2O
• CAS: 943035-39-0
• 化学式: C₁₄H₂₆N₄O₄S₂Zn*H₂O
• 分子量: 461.922
• InChiKey: NMIUVHODXNTIKC-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：

  1,3-二氮杂烷-2-硫酮 、 水 、 zinc(II) acetate dihydrate 以 丙酮 为溶剂， 以77.7%的产率得到[Zn(1,3-diazepane-2-thione)2(acetate)2]*H2O
  参考文献：
  名称：

  Synthesis, crystal structures, and spectroscopic characterization of the neutral monomeric tetrahedral [M(Diap)2(OAc)2]·H2O complexes (M=Zn,Cd; Diap=1,3-diazepane-2-thione; OAc=acetate) with N–H⋯O and O–H⋯O intra- and intermolecular hydrogen bonding interactions

  摘要：

  The title complexes, [M(Diap)(2)(OAc)(2)]center dot H2O (M=Zn,Cd; Diap=1,3-diazepane-2-thione; OAc=acetate) with an MO2S2 configuration, have been characterized by X-ray crystallography as well as FT-IR, H-1 and C-13 NMR spectroscopy. In these complexes, the metal atoms lie in a pseudo-tetrahedral environment and are coordinated by the thione sulfur atoms of two neutral 1,3-diazepane-2-thione ligands and one oxygen atom from each of two monodentate acetate anions. In both complexes, there are two intramolecular N-H center dot center dot center dot O hydrogen bonds, each being between one NH group of a Diap ligand and the uncoordinated 0 atom of an OAc ligand. The water molecule is also involved in hydrogen bonds, as an acceptor and as a donor twice, linking together three symmetry-related complexes. The Cd complex undergoes a structural phase transition from a monoclinic form at 150 K with Z'=2 to a smaller monoclinic cell at room temperature with Z'=1 without loss of crystallinity. The Zn complex does not exhibit an equivalent phase transition, and at 150 K is isostructural with the room-temperature form of the Cd complex. All three crystallographically independent molecules found for the Cd complex (two at low temperature and one at room temperature) have essentially the same structure except for small changes in the conformations of the ligands. Tetrahedral coordination with monodentate carboxylate ligands is common for Zn complexes of this kind, but is unusual for Cd complexes, and is the result of the bulky Diap ligands. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2007.02.009