[SbBr(2-thioxo-1,3-dithiole-4,5-dithiolato)]n | 916459-38-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: [SbBr(2-thioxo-1,3-dithiole-4,5-dithiolato)]n
• 英文别名: [SbBr(dmit)]n
• CAS: 916459-38-6
• 化学式: Br*C₃S₅*Sb
• 分子量: 398.017
• InChiKey: ORUFTIOSYUAJOB-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -1.03
• 重原子数：
  10.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  四氢呋喃 、 [SbBr(2-thioxo-1,3-dithiole-4,5-dithiolato)]n 以 四氢呋喃 为溶剂， 生成 [SbBr(2-thioxo-1,3-dithiole-4,5-dithiolato)(THF)]n
  参考文献：
  名称：

  Preparation and characterization of catena-[bromo(tetrahydrofuran-O)(2-thioxo-1,3-dithiole-4,5- dithiolato)antimony(III)], [Br(THF)Sb(dmit)]n

  摘要：

  Reaction of SbBr3 with Me2Sn(dmit) (1:1 mol ratio) in Me2CO produces unsolvated [SbBr(dmit)](n), which on crystallization from THF solution gives the title compound, [SbBr(dmit)(THF)](n) (5) [dmit = 2-thioxo-1,3-dithiole-4,5-dithiolato]. Taking into account the lone pair on Sb, the geometry at Sb is pseudopentagonal bipyramidal, with intramolecular bonds, Sb-Br 2.5833(3) angstrom, Sb-S-thiolato, of the chelating dmit ligand, 2.4723(7) and 2.4936(6) angstrom, Sb-O of the monodentate THF ligand 2.658(2) angstrom and intermolecular bonds, Sb-S-thioxo [3.2466(7) and 3.2522(8) angstrom] of two other dmit ligands. The intermolecular Sb-S bonds link the molecules into pairs of chains, which are further reinforced by pi-pi interactions involving the dmit ligands. There are no significant interactions between the chain pairs. Each dmit ligand acts as a mu(3) bridge linking three different Sb atoms, with one bidentate (chelating) mode of bonding and two monodentate interactions. (C) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2006.02.001
• 作为产物：
  描述：

  dimethyltin bis(1,3-dithiole-2-thione-4,5-dithiolate) 、 三溴化锑 以 丙酮 为溶剂， 以74%的产率得到[SbBr(2-thioxo-1,3-dithiole-4,5-dithiolato)]n
  参考文献：
  名称：

  Preparation and characterization of catena-[bromo(tetrahydrofuran-O)(2-thioxo-1,3-dithiole-4,5- dithiolato)antimony(III)], [Br(THF)Sb(dmit)]n

  摘要：

  Reaction of SbBr3 with Me2Sn(dmit) (1:1 mol ratio) in Me2CO produces unsolvated [SbBr(dmit)](n), which on crystallization from THF solution gives the title compound, [SbBr(dmit)(THF)](n) (5) [dmit = 2-thioxo-1,3-dithiole-4,5-dithiolato]. Taking into account the lone pair on Sb, the geometry at Sb is pseudopentagonal bipyramidal, with intramolecular bonds, Sb-Br 2.5833(3) angstrom, Sb-S-thiolato, of the chelating dmit ligand, 2.4723(7) and 2.4936(6) angstrom, Sb-O of the monodentate THF ligand 2.658(2) angstrom and intermolecular bonds, Sb-S-thioxo [3.2466(7) and 3.2522(8) angstrom] of two other dmit ligands. The intermolecular Sb-S bonds link the molecules into pairs of chains, which are further reinforced by pi-pi interactions involving the dmit ligands. There are no significant interactions between the chain pairs. Each dmit ligand acts as a mu(3) bridge linking three different Sb atoms, with one bidentate (chelating) mode of bonding and two monodentate interactions. (C) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2006.02.001