1,6-hexyldi(ammonium hydrogen oxalate) | 6192-03-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 1,6-hexyldi(ammonium hydrogen oxalate)
• 英文别名: hexanediyldiamine; bis hydrogenoxalate；Hexandiyldiamin; Bis-hydrogenoxalat；Hexane-1,6-diamine;oxalic acid；hexane-1,6-diamine;oxalic acid
• CAS: 6192-03-6
• 化学式: 2C₂H₂O₄*C₆H₁₆N₂
• 分子量: 296.277
• InChiKey: YXYSRYRLSSINCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.38
• 重原子数：
  14
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  127
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  cucurbit[6]uril 、 1,6-hexyldi(ammonium hydrogen oxalate) 以 水 为溶剂， 以73%的产率得到
  参考文献：
  名称：

  Dimensional effects of organic anion templates in modulating the assembly of water clusters in cucurbit[6]uril supramolecular systems

  摘要：

  Two new supramolecular architectures {(HC2O4)(2)(2-)[C6H18N22+ subset of C36H36N24O12]}center dot 12H(2)O (1) and {(C6H5SO3)(2)(2-)[C6H18N22+ subset of C36H36N24O12])center dot 12H(2)O (2) were synthesized and characterized by single crystal X-ray diffraction, thermogravimetric analysis and X-ray powder diffraction. Compound 1 contains infinite two dimensional (2D) L18(8)14(8)8(4) type anion-water aggregates [(HC2O4)(4) (H2O)(22)](4-) and results in the construction of sandwich-like three dimensional (3D) networks. In compound 2, honeycomb-like three dimensional (3D) networks are fabricated by one dimensional (1D) "W"-like T5(0)A2 type anion-water clusters [(C6H5SO3)(H2O)(6)](-). These results indicate that anionic groups play a crucial role in modulating the structures of water clusters with their spatial structure and binding sites. In these two structures, the majority of interactions are O center dot center dot center dot H and H center dot center dot center dot H interactions on the Hirshfeld surface, which means that hydrogen bonding and hydrophobic interactions are the dominate drive forces in forming these supramolecular systems. (C) 2016 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.cclet.2015.12.003
• 作为产物：
  描述：

  草酸 、 1,6-hexanediammonium 以 乙醇 为溶剂， 反应 1.0h， 以84%的产率得到1,6-hexyldi(ammonium hydrogen oxalate)
  参考文献：
  名称：

  Dimensional effects of organic anion templates in modulating the assembly of water clusters in cucurbit[6]uril supramolecular systems

  摘要：

  Two new supramolecular architectures {(HC2O4)(2)(2-)[C6H18N22+ subset of C36H36N24O12]}center dot 12H(2)O (1) and {(C6H5SO3)(2)(2-)[C6H18N22+ subset of C36H36N24O12])center dot 12H(2)O (2) were synthesized and characterized by single crystal X-ray diffraction, thermogravimetric analysis and X-ray powder diffraction. Compound 1 contains infinite two dimensional (2D) L18(8)14(8)8(4) type anion-water aggregates [(HC2O4)(4) (H2O)(22)](4-) and results in the construction of sandwich-like three dimensional (3D) networks. In compound 2, honeycomb-like three dimensional (3D) networks are fabricated by one dimensional (1D) "W"-like T5(0)A2 type anion-water clusters [(C6H5SO3)(H2O)(6)](-). These results indicate that anionic groups play a crucial role in modulating the structures of water clusters with their spatial structure and binding sites. In these two structures, the majority of interactions are O center dot center dot center dot H and H center dot center dot center dot H interactions on the Hirshfeld surface, which means that hydrogen bonding and hydrophobic interactions are the dominate drive forces in forming these supramolecular systems. (C) 2016 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.cclet.2015.12.003

文献信息

• Dimensional effects of organic anion templates in modulating the assembly of water clusters in cucurbit[6]uril supramolecular systems
  作者：Bo Li、Xu-Zhuo Sun

  DOI：10.1016/j.cclet.2015.12.003

  日期：2016.3

  Two new supramolecular architectures (HC2O4)(2)(2-)[C6H18N22+ subset of C36H36N24O12]}center dot 12H(2)O (1) and (C6H5SO3)(2)(2-)[C6H18N22+ subset of C36H36N24O12])center dot 12H(2)O (2) were synthesized and characterized by single crystal X-ray diffraction, thermogravimetric analysis and X-ray powder diffraction. Compound 1 contains infinite two dimensional (2D) L18(8)14(8)8(4) type anion-water aggregates [(HC2O4)(4) (H2O)(22)](4-) and results in the construction of sandwich-like three dimensional (3D) networks. In compound 2, honeycomb-like three dimensional (3D) networks are fabricated by one dimensional (1D) "W"-like T5(0)A2 type anion-water clusters [(C6H5SO3)(H2O)(6)](-). These results indicate that anionic groups play a crucial role in modulating the structures of water clusters with their spatial structure and binding sites. In these two structures, the majority of interactions are O center dot center dot center dot H and H center dot center dot center dot H interactions on the Hirshfeld surface, which means that hydrogen bonding and hydrophobic interactions are the dominate drive forces in forming these supramolecular systems. (C) 2016 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.