[Ni(1,4,8,11-tetraazacyclotetradecane)(NCO)(H2O)]ClO4 | 194223-15-9

• 分子结构分类: 有机化合物
• 英文名称: [Ni(1,4,8,11-tetraazacyclotetradecane)(NCO)(H2O)]ClO4
• CAS: 194223-15-9
• 化学式: C₁₁H₂₆N₅NiO₂*ClO₄
• 分子量: 418.5
• InChiKey: JTVVKXJBRXNBAP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  (1,4,8,11-tetraazacyclotetradecane)nickel(II) perchlorate 、 水 、 sodium isocyanate 以 水 为溶剂， 生成 [Ni(1,4,8,11-tetraazacyclotetradecane)(NCO)(H2O)]ClO4
  参考文献：
  名称：

  Three new mononuclear nickel(II) cyanate and isocyanate compounds derived from macrocyclic ligands: [Ni(TMCY) (NCO)](ClO4), [Ni(m-CTH)(OCN)1.5(ClO4)0.5]

  摘要：

  The compounds [Ni(TMCY)(NCO)](ClO4) (1), [Ni(Cyclam)(NCO)(H2O)](ClO4) (2) and [Ni(m-CTH)(OCN)(1.5)(ClO4)(0.5)] (3) in which TMCY is 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane, Cyclam is 1,4,8,11-tetraazacyclotetradecane and m-CTH is meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane have been synthesized and structurally characterized. 1 crystallizes in the orthorhombic system, space group Pbca, with FW=456.62, a=15.296(3), b=15.772(3), c=17.521(3) Angstrom, V=4227(2) Angstrom(3), Z=8, R=0.027, R-w=0.033. The nickel atom is pentacoordinated. 2 crystallizes in the monoclinic system, space group P2(1)/a, with FW=418.52,a=11.277(5), b=16.070(6), c=9.873(4) Angstrom, beta=90.68(3)degrees, V=1789(2) Angstrom(3), Z=4, R=0.062, R-w=0.069. The nickel atom is placed in an octahedral environment. 3 crystallizes in the triclinic system, space group P-l, with FW=911.89, a=8.752(2), b=8.718(2), c=15.671(3) Angstrom, alpha=104.01(2), beta=105.25(2), gamma=95.96(2)degrees, V=1101.2(4) Angstrom 3, Z=1, R=0.0553, R-w=0.1624. The nickel atom is placed in an octahedral environment with the oxygen atom of the cyanato ligand occupyng one of the coordination sites.

  DOI：

  10.1016/s0020-1693(97)05481-9