[(C5H4Me)2Er(μ-η(1):η(2)-5-phenyltetrazolate)]2 | 212623-79-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [(C5H4Me)2Er(μ-η(1):η(2)-5-phenyltetrazolate)]2
• 英文别名: erbium(3+);5-methylcyclopenta-1,3-diene;5-phenyl-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
• CAS: 212623-79-5
• 化学式: C₃₈H₃₈Er₂N₈
• 分子量: 941.293
• InChiKey: HHRTWPRGLQJLOQ-UHFFFAOYSA-N

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：

  5-苯基四氮唑 、 erbium(3+);5-methylcyclopenta-1,3-diene 以 四氢呋喃 为溶剂， 以60%的产率得到[(C5H4Me)2Er(μ-η(1):η(2)-5-phenyltetrazolate)]2
  参考文献：
  名称：

  A novel bonding mode of tetrazolate ligand to a metal: synthesis and structural characterization of 5-phenyltetrazolate organolanthanide complexes: [{(C5H4Me)(C5H5)LnTz}2][{(C5H4Me)2LnTz}2] (Ln=Dy, Gd) and [(C5H4Me)2LnTz)]2 (Ln=Yb, Er)

  摘要：

  Reaction of (C5H4Me)(3)Ln and TzH (5-phenyl-1H-tetrazole) in THF affords complexes [(C5H4Me)(2)LnTz](2) [Ln = Yb (1), Er (2)]. 1 crystallized in the space group C2/c, with unit cell dimensions a = 25.596(2), b = 8.342(1), c = 21.573(2) Angstrom, beta = 129.322(9)degrees V = 3563.5(8) Angstrom(3) and Z = 8 for D-c = 1.776 g cm(-3). Least-squares refinement of the model based on 2700 reflections converged to a final R = 0.031. The molecule is centrosymmetric dimer in which each ytterbium atom is coordinated by two methylcyclopentadienyl groups and three nitrogen atoms of the bridging Tz ligands to form a distorted trigonal-bipyramidal geometry. When there is a small amount of (C5H4Me)(2)Ln(C5H5) in (C5H4Me)(3)Ln, the 1:1 complexes [{(C5H4Me)(C5H5)LnTz}(2)] [{(C5H4Me)(2)LnTz}(2)] (Ln = Dy (3), Gd (4)) were obtained in crystalline form. 3 and 4 crystallize as isomorphous crystals of space group P (1) over bar with the following unit cell parameters (3/4): a = 9.374(2)/9.420(4), b = 13.048(2)/13.215(4), c = 16.542(4)/16.677(5) Angstrom, a = 86.95(2)/87.24(2), beta = 74.61(1)/74.50(3), gamma = 77.31(1)/77.08(3)degrees, Y = 1903(1)/1950(1) Angstrom(3), Z = 2, D-c = 1.602/1.545 g cm(-3) R = 0.046/0.051. Crystallographic data for 3 and 4 show that there are two disconnected structural units [(C5H4Me)(C5H5)Ln(mu-eta(1):eta(2)-Tz)](2) and [(C5H4Me)(2)Ln(mu-eta(1):eta(2)-Tz)](2), crystallizing in one asymmetrical unit, each of which is tetrazolate-bridged dimer and has an inversion center. The bridging unit Ln(2)N(6) is planar. All three structures reveal an unusual bonding mode of the tetrazolate ligand, in which the tetrazolate group acts as both a bridging and chelating ligand, with the nitrogen atoms at 1, 2 and 3-position taking part in bonding. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00560-9