catena-poly[[diaquadiisothiocyanatoiron(II)]-μ-4,4'-bi-1,2,4-triazole] | 1009034-44-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: catena-poly[[diaquadiisothiocyanatoiron(II)]-μ-4,4'-bi-1,2,4-triazole]
• CAS: 1009034-44-9
• 化学式: C₆H₈FeN₈O₂S₂
• 分子量: 344.161
• InChiKey: PEDUPHFLSIYLTI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  hexaaquairon(II) perchlorate 、 4-(1,2,4-三唑-4-基)-1,2,4-三唑 在 ascorbic acid 作用下， 以 甲醇 、 水 为溶剂， 生成 catena-poly[[diaquadiisothiocyanatoiron(II)]-μ-4,4'-bi-1,2,4-triazole]
  参考文献：
  名称：

  catena-Poly[[diaquadiisothiocyanatoiron(II)]-μ-4,4′-bi-1,2,4-triazole]: a one-dimensional coordination polymer

  摘要：

  In the title complex, [Fe(NCS)(2)(C4H2N6)(2)(H2O)(2)](n), the Fell atom is on an inversion centre and the 4,4'-bi-1,2,4-triazole (btr) group is bisected by a twofold axis through the central N-N bond. The coordination geometry of the Fell atom is elongated distorted FeN4O2 octahedral, where the cation is coordinated by two N atoms from the triazole rings of two btr groups, two N atoms from NCS- ligands and two water molecules. Btr is a bidentate ligand, coordinating one Fell atom through a peripheral N atom of each triazole ring, leading to a one-dimensional polymeric (chain) structure extending along [101]. The chains are further connected through a network of O-H...N and C-H...S hydrogen bonds.

  DOI：

  10.1107/s010827010701030x