Mn(1H-pyrazole)4Br2 | 33881-19-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: Mn(1H-pyrazole)4Br2
• 英文别名: manganese(2+);1H-pyrazole;dibromide
• CAS: 33881-19-5
• 化学式: C₁₂H₁₆Br₂MnN₈
• 分子量: 487.059
• InChiKey: SDRGOQASKRCTTQ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.36
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  115
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  吡唑 、 manganese(II) bromide 以 乙醇 为溶剂， 生成 Mn(1H-pyrazole)4Br2
  参考文献：
  名称：

  Pyrazoles and imidazoles as ligands. X. electron paramagnetic resonance spectra of MnII in a tetragonal environment of four pyrazoles and two anions

  摘要：

  DOI：

  10.1016/s0020-1693(00)95933-4

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Mn: MVol.D3, 16.2.1, page 271 - 276
  作者：

  DOI：——

  日期：——
• Setting ambiguity in<i>C</i>2/<i>c</i>with dibromidotetrakis(1<i>H</i>-pyrazole-κ<i>N</i>²)manganese(II) as an example
  作者：Kai Ruth、Kerstin Kunz、Hans-Wolfram Lerner、Michael Bolte

  DOI：10.1107/s0108270107052419

  日期：2007.12.15

  trans-Dibromidotetrakis(1H-pyrazole-kappa N-3) manganese(II), [MnBr2(C3H4N2) (4)], crystallizes in the C2/c space group with the Mn atom located on a centre of inversion. As a result, there is just one half-molecule in the asymmetric unit. Geometric parameters are in the usual ranges. The Mn centre is octahedrally coordinated by four pyrazole residues in the equatorial plane and by two bromide ligands in the axial positions. The molecular conformation is stabilized by N-H center dot center dot center dot Br hydrogen bonds. The structure of the title compound had already been described [Lumme & Lindell (1987). J. Coord. Chem. 15, 383-392] in a different setting, with the Mn atoms located on inversion centres on Wyckoff position d (1/4, 1/4, 1/2; 3/4, 1/4, 0; 3/4, 3/4, 1/2; 1/4, 3/4, 0). In the conventional setting, however, the Mn atoms are situated on Wyckoff position a (0, 0, 0; 0, 0, 1/2; 1/2, 1/2, 0; 1/2, 1/2, 1/2). In this special case, if the c axis has the same length as the short diagonal of the ac plane, the transformation from one setting into the other yields almost indistinguishable cell parameters, and the possibility of confusion arises. This setting ambiguity could be the reason why two structures in different settings might be taken as polymorphs even though they can easily be transformed. As a result of this, care should always be taken to use the conventional setting.