bis(dithiobiureto)nickel(II) | 24601-09-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: bis(dithiobiureto)nickel(II)
• 英文别名: Ni(II)(2,4-dithiobiuret)2
• CAS: 24601-09-0
• 化学式: C₄H₈N₆NiS₄
• 分子量: 327.102
• InChiKey: GTYYIQLRYVYXKJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.52
• 重原子数：
  15.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  128.8
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  bis(dithiobiureto)nickel(II) 、 尿嘧啶 以 二甲基亚砜 为溶剂， 生成 bis(dithiobiureto)nickel(II) * 2(uracil) * 2H2O
  参考文献：
  名称：

  Molecular recognition of nucleoside bases by a metal complex. A novel bifunctionality with implications for metallo–drug design

  摘要：

  报告了双(二硫代生物脲)镍(II)与尿嘧啶共络合物的晶体和分子结构，表明 "碱基配对 "是通过过渡金属络合物与核苷碱基之间的三重氢键实现的。

  DOI：

  10.1039/c39940000503

文献信息

• Modification of supramolecular motifs: some effects of incorporation of metal complexes into supramolecular arrays
  作者：Michael M. Bishop、Leonard F. Lindoy、Brian W. Skelton、Allan H. White

  DOI：10.1039/b108070a

  日期：2002.1.23

  The structures of four supramolecular arrays incorporating concerted triple acceptor–donor–acceptor/donor–acceptor–donor (ADA/DAD) hydrogen bonds are described. The first is comprised of 1 ∶ 1 phthalimide ∶ 2,4-diamino-6-phenyl-1,3,5-triazine units linked into a one-dimensional strand by more loosely connected independent interposed triazine moieties. The second, composed of [bis(dithiobiureto)nickel(II)∶(3-iminoisoindolinone)2] units, incorporates similar complementary triplet hydrogen bonding motifs. The third system involves a 1 ∶ 2 assembly between the dianionic complex, bis(biureto)nickelate(II) and 2,4-diamino-6-phenyl-1,3,5-triazine to yield the bis(tetraethylammonium) salt of the [bis(biureto)nickelate(II)∶(2,4-diamino-6-phenyl-1,3,5-triazine)2] dianion unit, the array again extended by secondary interactions. The final assembly investigated is composed of ‘tri-component’ units of type [bis(biguanidino)nickelate(II)∶(6,7-dimethoxy-2,4(1H, 3H)-quinazolinedione)2] that feature an excess of hydrogen bond donor groups over acceptor groups. As in the above assemblies, it also incorporates hydrogen bonds between complementary triplet motifs as well as bridging hydrogen bonds between individual units. This last assembly is no longer planar; in the lattice being linked into a two dimensional network by dimethylsulfoxide molecules that act as ‘ancillary’ acceptors for the excess donors present and also as bridging molecules between neighbouring tri-component units. The hydrogen bond geometries in these assemblies are discussed comparatively and also compared with related arrays reported in the literature.

  本文介绍了四种超分子阵列的结构，这些阵列含有协同的三重受体-供体-受体/供体-受体-供体（ADA/DAD）氢键。第一个阵列由 1 ∶ 1 邻苯二甲酰亚胺 ∶ 2,4-二氨基-6-苯基-1,3,5-三嗪单元组成，这些单元通过更多松散连接的独立三嗪分子连接成一维链。第二个系统由[双（二硫代生物脲）镍（II）∶（3-亚氨基异吲哚啉酮）2]单元组成，包含类似的互补三重氢键结构。第三个系统涉及双离子复合物双（双脲托）镍酸(II)和 2,4-二氨基-6-苯基-1,3,5-三嗪之间的 1 ∶ 2 组装，生成[双（双脲托）镍酸(II)∶(2,4-二氨基-6-苯基-1,3,5-三嗪)2]双离子单元的双（四乙基铵）盐，阵列再次通过次级相互作用扩展。所研究的最终组装体由[双(双胍基)镍酸(II)∶(6,7-二甲氧基-2,4(1H, 3H)-喹唑啉二酮)2]类型的 "三组分 "单元组成，其特点是氢键供体基团多于受体基团。与上述组装体一样，它也包含互补三重基团之间的氢键以及单个单元之间的桥接氢键。最后一种组装体不再是平面的，而是通过二甲基亚砜分子在晶格中连接成一个二维网络，二甲基亚砜分子既是过量供体的 "辅助 "受体，也是相邻三组份单元之间的桥接分子。本文对这些组装体中的氢键几何形状进行了比较讨论，并与文献中报道的相关阵列进行了比较。