[diacetylpyridine bis(S-methylisothiosemicarbazonato)]iodonickel(II) | 118199-28-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: [diacetylpyridine bis(S-methylisothiosemicarbazonato)]iodonickel(II)
• 英文别名: [2,6-diacetylpyridine bis(S-methylisothiosemicarbazone)]iodonickel(II)；[(E)-N-[(E)-1-[6-[(Z)-N-[(Z)-[amino(methylsulfanyl)methylidene]amino]-C-methylcarbonimidoyl]pyridin-2-yl]ethylideneamino]-C-methylsulfanylcarbonimidoyl]azanide;nickel(2+);iodide
• CAS: 118199-28-3
• 化学式: C₁₃H₁₈IN₇NiS₂
• 分子量: 522.059
• InChiKey: CLINAWCSXSNSKT-QFRWBOMNSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.02
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  140
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2,6-二乙酰基吡啶 、 diiodobis(3-methyl-isothiosemicarbazide)nickel 以 甲醇 为溶剂， 生成 [diacetylpyridine bis(S-methylisothiosemicarbazonato)]iodonickel(II)
  参考文献：
  名称：

  Transition metal complexes with thiosemicarbazide-based ligands. XV. A square-pyramidal Ni^IIcomplex with an asymmetric coordination of 2,6-diacetylpyridine bis(S-methylisothiosemicarbazone)

  摘要：

  The title compound, [diacetylpyridine bis(S-methylisothiosemicarbazonato)]iodonickel(II), [Ni(C13H18N7S2)I], is the first example of a complex involving the N-2 coordination of the isothiosemicarbazide moiety. 2,6-Diacetylpyridine bis(S-methylisothiosemicarbazone), as a potentially pentadentate ligand (N-5), is coordinated as a tetradentate species, whereby one (deprotonated) isothiosemicarbazide moiety is coordinated in the usual way ((NN)-N-1-N-4), but the other (neutral) is bonded via the N-2 atom only, the fourth ligator being the pyridine nitrogen. The difference in coordination mode of the isothiosemicarbazide moiety is reflected in the N-1-N-2 bond lengths of 1.359 (4) and 1.379 (3) Angstrom in the deprotonated and undeprotonated moieties, respectively. The structure contains three fused chelate rings in a 5:5:6 arrangement. The six-membered ring has a non-planar conformation.

  DOI：

  10.1107/s0108270100007228