aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ2N,N')(iminodiacetato-κ3O,N,O')chromium(III) chloride monohydrate | 709037-47-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ2N,N')(iminodiacetato-κ3O,N,O')chromium(III) chloride monohydrate
• 英文别名: 4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine;2-(carboxylatomethylamino)acetate;chromium(3+);chloride;dihydrate
• CAS: 709037-47-8
• 化学式: C₁₀H₁₃CrN₅O₅S₂*Cl*H₂O
• 分子量: 452.84
• InChiKey: IIXHKHADIOTUGY-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -7.14
• 重原子数：
  25
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  229
• 氢给体数：
  5
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  2,2'-二氨基-4,4'-双噻唑 、 chromium chloride hexahydrate 、 亚氨基二乙酸 在 NaOH 作用下， 以 水 为溶剂， 生成 aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ2N,N')(iminodiacetato-κ3O,N,O')chromium(III) chloride monohydrate
  参考文献：
  名称：

  Aqua(2,2′-diamino-4,4′-bi-1,3-thiazole-κ²N,N′)(iminodiacetato-κ³O,N,O′)chromium(III) chloride monohydrate

  摘要：

  Crystals of the title compound, [Cr(C4H5NO4)(C6H6N4S2)-(H2O)]Cl.H2O, consist of Cr-III complex cations, Cl- counter-ions and lattice water molecules. The complex cation assumes an octahedral coordination geometry, formed by a tridentate iminodiacetate dianion (IDA), a diaminobithiazole (DABT) molecule and a water molecule. The planar DABT group chelates the Cr-III ion with normal Cr-N distances [2.0574 (17) and 2.0598 (17) Angstrom], but the DABT molecule is inclined to the coordination plane by a dihedral angle of 17.23 (7)degrees. In the monodentate carboxylate groups of the IDA ion, the coordinated C-O bonds [1.288 (3) and 1.284 (3) Angstrom] are much longer than the uncoordinated C-O bonds [1.222 (3) and 1.225 (3) Angstrom].

  DOI：

  10.1107/s0108270104002288