bis(4-hydroxybenzoato-O)(1,4,8,11-tetraazacyclotetradecane-κ(4)N)-nickel(II) | 262847-62-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: bis(4-hydroxybenzoato-O)(1,4,8,11-tetraazacyclotetradecane-κ(4)N)-nickel(II)
• 英文别名: Bis(4-hydroxybenzoato)(1,4,8,11-tetraazacyclotetradecane)nickel(II)；4-hydroxybenzoate;nickel(2+);1,4,8,11-tetrazacyclotetradecane
• CAS: 262847-62-1
• 化学式: C₂₄H₃₄N₄NiO₆
• 分子量: 533.247
• InChiKey: FEDQTKUOBVSSRY-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.35
• 重原子数：
  35
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  169
• 氢给体数：
  6
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  (1,4,8,11-tetraazacyclotetradecane)nickel(II) perchlorate 、 sodium 4-hydroxybenzoate 以 水 为溶剂， 生成 bis(4-hydroxybenzoato-O)(1,4,8,11-tetraazacyclotetradecane-κ(4)N)-nickel(II)
  参考文献：
  名称：

  Bis(4-hydroxybenzoato-O)(1,4,8,11-tetraazacyclotetradecane-κ⁴N)nickel(II): a three-dimensional framework built from O—H...O and N—H...O hydrogen bonds

  摘要：

  The title compound, [Ni(C7H5O3)(2)(C10H24N4)], contains octahedral Ni-II in a centrosymmetric trans configuration with Ni-N distances of 2.0637 (17) and 2.0699 (16) Angstrom and an Ni-O distance of 2.1100 (14) Angstrom. The molecules are linked by a single type of O-H ... O hydrogen bond [O ... O 2.618 (2) Angstrom and O-H ... O 161 degrees] into two-dimensional sheets; a single type of N-H ... O hydrogen bond [N ... O 2.991 (2) Angstrom and N-H ... O 139 degrees] links these sheets into a three-dimensional framework.

  DOI：

  10.1107/s0108270199014249