[Co(5-methyl-1,5,9-triazanonane)(NO2)3] | 312712-70-2

• 英文名称: [Co(5-methyl-1,5,9-triazanonane)(NO2)3]
• CAS: 312712-70-2
• 化学式: C₇H₁₉CoN₆O₆
• 分子量: 342.258
• InChiKey: PAHHEOHGCQCUCA-UHFFFAOYSA-N

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：

  sodium hexanitrocobaltate(III) 、 N,N-双(3-氨丙基)甲胺 以 水 为溶剂， 以91%的产率得到[Co(5-methyl-1,5,9-triazanonane)(NO2)3]
  参考文献：
  名称：

  Polymorphism in [(polyamine)Co(NO2)x]Y crystals caused by changes in torsional angles of the (amine)N–Co–N–O fragments (x=2, Y=NO3−: x=3, Y=0)

  摘要：

  Herein, we report the synthesis and characterization of a third polymorph of trans-[Co(2,3,2-tet)(NO2)(2)]NO3, III, crystallizing in space group P1 (No. 2) obtained during an attempt to reproduce the synthesis of a previously reported polymorph, I (for more details of polymorphs I and II, see Introduction and references cited therein). The cations of polymorphs I and II differ primarily by the angles that the planes of the two -NO2 ligands make with one another; the former being considerably larger than that in H. Polymorph HI resembles H in that the torsional angular differences between the trans-nitro ligands are also small, but differ notably from that in I.The structure of the compound [(5-Me-(dpt)Co(NO2)(3)], was determined also. The space group is P2(1)/n, with two molecules in the asymmetric unit, whose occupancies are 65% and 35% for molecules IVa and IVb, respectively. Again, the two differ by the torsional angles of the nitro ligands, specially two of them whose angular orientations are vastly different. Molecules IVa and IVb are compared with a previously obtained polymorph V of this same compound reported earlier. Once more, V is closely related in stereochemistry to IVb, but differs markedly from IVa in nitro torsional angles.In all cases, the Co(amine) fragments are closely super-imposable and the differences in nitro torsional angles are the result of the availability of several amine hydrogens of the basal plane with which to make intra-molecular hydrogen bonds. Clearly, these hydrogen bonds must be of very similar strength and the barriers to rotation of the -NO2 ligands must have energies similar to the energetics of the hydrogen bonds causing the torsional motions. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.06.033