| 145312-29-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• CAS: 145312-29-4
• 化学式: C₁₂H₂₄S₆Tl*F₆P
• 分子量: 710.066
• InChiKey: XOWRBROMIBZWIG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  26.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  六硫环辛烷 、 thallium(I) hexafluorophosphate 以 乙腈 为溶剂， 以72%的产率得到
  参考文献：
  名称：

  Thallium macrocyclic chemistry: synthesis and crystal structures of [Tl([18]aneN₂S₄)]PF₆and [Tl([18]aneS₆)]PF₆([18]aneN₂S₄= 1,4,10,13-tetrathia-7,16-diazacyclooctadecane, [18]aneS₆= 1,4,7,10,13,16-hexathiacyclooctadecane)

  摘要：

  Reaction of TlPF6 with 1 molar equivalent of L (L = [18]aneN2S4 or [18]aneS6) in refluxing MeCN followed by addition of diethyl ether affords the 1:1 complex [TlL]PF6 in high yield. The complex [Tl([18]aneN2S4)] PF6 crystallises in the triclinic space group P1BAR with a = 9.733(6), b = 9.775(6), c = 11.370(8) angstrom, alpha = 102.68(4), beta = 92.35(4), gamma = 95.05(5)-degrees and Z = 2. The structure shows the thallium(I) ion occupying the 'cradle' formed by the macrocycle and bound via an [N2S2 + S2] donor set, TI-S(4) 3.1299(13), TI-S(13) 3.1445(13), TI-N(7) 2.834(4), TI-N(16) 2.992(4), TI ... S(l) 3.4778(15) and TI ... S(10) 3.4739(14) angstrom. This leaves the top face of the metal centre exposed, except for long-range interactions with two further thioether donor atoms from adjacent [Tl([18]aneN2S4)]+ cations, Tl ... S(1') 3.643(1) (related by 1 - x, 1 - y, 1 - z), Tl ... S (10") 3.676(l) angstrom (related by 1 - x, 1 - y, -z), and one F atom of the PF6- counter-ion, TI ... F(1) 3.326(4) angstrom. The complex [Tl([18]aneS6)]PF6 crystallises in the monoclinic space group P2(1)/c with a = 11.0279(13), b = 18.617(5), c =10.8568(13) A, beta = 96.876(13)-degrees and Z = 4. The structure shows Tl(I) interacting with all six macrocyclic thioether donors; two of those interactions, Tl-S(l) 3.164(5) and Tl-S(13) 3.205(7) angstrom, being considerably shorter than the other four, Tl ... S(4) 3.370(5), Tl ... S(7) 3.315(6), Tl ... S(10) 3.347(7) and Tl ... S(16) 3.356(6) angstrom. There are additional long-range interactions with two further thioether donors from adjacent [Tl([18]aneS6)]+ cations, Tl ... S(7') 3.689(6) (related by -x, 1 - y, 1 - z) and Tl ... S(16") 3.688(6) angstrom (related by 1 - x, 1 - y, 1 - z). There is also a long-range contact with one F atom of the PF6- counter-ion, TI ... F(6) 3.052(24) angstrom.

  DOI：

  10.1039/dt9920002987