2-{2'-[(1'-methyl)benzimidazolyl]}-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide | 1172640-60-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 2-{2'-[(1'-methyl)benzimidazolyl]}-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide
• CAS: 1172640-60-6
• 化学式: C₁₅H₁₉N₄O₂
• 分子量: 287.341
• InChiKey: FACXPUOXBIGJII-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.05
• 重原子数：
  21.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  67.03
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  zinc(ll) hexafluoroacetylacetonate 、 2-{2'-[(1'-methyl)benzimidazolyl]}-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide 以 正庚烷 、 二氯甲烷 为溶剂， 反应 0.67h， 生成 [Zn(hfac)₂(NIT-1'-MeBzIm)]
  参考文献：
  名称：

  Syntheses and Crystal Structures of Zinc(II) and Copper(II) Complexes Involving Nitroxide Radicals

  摘要：

  Two novel complexes [Zn(hfac)(2) (NIT-1'-MeBzIm) ] 1 and [Cu(hfac)(2)(NIT-1'-MeBzIm)] 2 (hfac = hexafluoroacetylacetonate; NIT-1'-MeBzIm = 2-{2'-[(l'-methyl)benzimidazolyl]}-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide) have been prepared and structurally characterized by X-ray diffraction methods. Both complexes crystallize in orthorhombic. Crystal data for 1: C25H21F12N4O6Zn, Mr = 766.83, space group P2(1)/c, a = 12.1812(13), b = 16.8770(18), c = 15.5230(16) angstrom, = 98.009(2)degrees, V = 3160.1(6) angstrom(3), Dc = 1.612 g/cm(3), (MoK) = 0.893 mm(1), F(000) = 1540, R = 0.0925, and wR = 0.2652 for 2804 observed reflections with I > 2 sigma(I).Crystal data for 2: C25H21F12N4O6Cu, Mr = 765.00, space group P2(1)/n, a = 17.709(4), b = 9.325(2), c = 19.414(4) angstrom, V = 3086.5(12) angstrom(3), Dc = 1.646 g/cm(3), (MoK) = 0.826 mm(1), F(000) = 1536, R = 0.0753, and wR = 0.1992 for 3435 observed reflections with I > 2 sigma(I). Both Zinc(II) ion and Copper(II) ion are six-coordinated with a geometry of distorted octahedral.

  DOI：

  10.1080/15533174.2011.609508

文献信息

• Synthesis and crystal structures of cobalt(II) and nickel(II) complexes containing nitronyl nitroxide radical and dicyanamide
  作者：G. Liu、B. Chen、J. T. Cheng

  DOI：10.1134/s1070328413050059

  日期：2013.5

  data: C32H42N12O9Ni, M = 797.49, a = 24.426(4), b = 11.0326(18), c = 13.980(2)Å for II. The X-ray analysis reveals that Co2+ ion and Ni2+ ion resides in a approximate sdistorted octahedron center. In I, the complex was linked by intermolecular hydrogen bonds, resulting in a 1D chain configuration. In II, the complex was linked by intermolecular hydrogen bonds, resulting in a 2D network configuration

  两个新的配合物[Co（NIT-1'-MeBzIm）2（Dca）2 ]（I）和[Ni（NIT-1'-MeBzIm）2（Dca）（H 2 O）·NO 3 ·H 2 O（II）（NIT-1'-MeBzIm = 2- 2'-[（（l'-甲基）苯并咪唑基]]-4,4,5,5-四甲基咪唑啉-1-氧基1-3氧化物; Dca = N（CN ）2）被制备并通过单晶X射线衍射进行结构表征。相关的晶体学参数如下：单斜晶系，P 2 1 / c 空间群，Z = 4；晶体数据：C 34 H 38 N 14 O 4 Co，中号= 765.71，一个= 14.343（4），b = 14.322（4），C ^ = 18.626（5），β= 105.956（3）°，我。正交Pna 2 1空间群，Z = 4; 晶体数据：C 32 H ^ 42 Ñ 12 ö 9的Ni，中号= 797.49，一个= 24.426（4），b = 11
• Synthesis and crystal structures of the nickel(II) complex with nitronyl nitroxide
  作者：G. Liu、B. Chen、J. T. Cheng

  DOI：10.1134/s1070328412020066

  日期：2012.2

  Two nickel(II) complexes [Ni(NIT-l′-MeBzlrn)2(Dca)2] (I, II) (NIT-l′-MeBzIm = 2-2′-[(l′methyl)benzimidazolyl]}-4,4,5,5-tetramethylimidazoline-l-oxyl-3-oxide) have been prepared and structurally characterized by single-crystal X-ray diffraction. They are structural epimers. The complexe crystallizes in monoclinic, space group P21/n, Z = 4. Crystal data: C34H38N14NiO4, M r = 765.49, a = 15.019(3), b

  两个镍（II）配合物[Ni（NIT-1'-MeBzlrn）2（Dca）2 ]（I，II）（NIT-1'-MeBzIm = 2- 2'-[（l'甲基）苯并咪唑基]}已经制备了-4,4,5,5-四甲基咪唑啉-1-氧基1-3氧化物并通过单晶X射线衍射对其结构进行了表征。它们是结构差向异构体。该配合物在单斜晶空间群P 2 1 / n中结晶，Z =4。晶体数据：C 34 H 38 N 14 NiO 4，M r = 765.49，a = 15.019（3），b = 18.803（4），c = 15.756（3）Å，β= 109.399（3）°，γ= 90°（I）；a = 13.934（3），b = 11.046（2），c = 24.570（5）Å，β= 90.024（2）°（II）。X射线分析表明，Ni 2+离子位于扭曲的八面体中心。该复合物通过分子间氢键连接，从而导致I的ID链结构和II的2D网络结构。
• Synthesis, crystal structure and ferromagnetic properties of a novel acetate bridged dicadmium(II) complex with nitronyl nitroxide
  作者：G. Liu、B. Chen、D. X. Chen

  DOI：10.1134/s1070328411090053

  日期：2011.10

  reveals that two Cd(II) atoms were bridged by two acetate groups to form a centrosymmetric Cd(II)-Cd(II) dinuclear entity, Cadmium atom is six-coordinated with a distorted octahedral geometry. The complex is linked by intermolecular hydrogen bonds leading to a 2D network configuration. Magnetic investigation indicates the existence of weak intramolecular interactions; i.e., the complex I is ferromagnetic

  新型双核镉（II）络合物[Cd 2（NIT-1'-MeBzIm）2（CH 3 COO）4 ]（I），其中NIT-1'-MeBzIm = 2- 2'-[（1'-甲基）苯并咪唑基]}-4,4,5,5-四甲基咪唑啉-1-氧基-1-氧化物并通过单晶X射线衍射对其结构进行了表征。该复合物在单斜晶系空间群C 2 / c，Z = 4中结晶。晶体数据：C 38 H 50 Cd 2 N 8 O 12，M r = 1035.66，a = 18.6492（16），b ＝ 11.9605（10），c＝ 19.9208（17），β＝ 92.1650（10）°。X射线分析表明，两个Cd（II）原子被两个乙酸酯基桥接，形成一个中心对称的Cd（II）-Cd（II）双核实体，镉原子六配位，八面体几何形状失真。该复合物通过分子间氢键连接，从而形成2D网络结构。磁性研究表明存在弱的分子内相互作用。即，复合物I是铁磁性的，其J
• Synthesis, crystal structures and magnetic properties of a new radical NIT-1′-MeBzIm and the corresponding complexes of Ni(II), Co(II) and Zn(II) containing NIT-1′-MeBzIm
  作者：Li-Ya Wang、Xiao-Yuan Sun、Rui-Hua Yang、Kai Jiang、Yu-Fang Wang

  DOI：10.1016/j.molstruc.2009.11.017

  日期：2010.2

  [M(NIT-1′-MeBzIm) 2 (NO 3 )(CH 3 OH)]·(NO 3 )(CH 3 OH) (M = Ni ( 2 ), Co ( 3 )), [Zn(NIT-1′-MeBzIm) 2 (CH 3 OH) 2 ]·(ClO 4 ) 2 (H 2 O) 2 (CH 3 OH) ( 4 ) have been prepared and structurally characterized by X-ray diffraction method and variable-temperature magnetic susceptibility measurements. In the crystal structures, radical 1 , complexes 3 and 4 crystallize isomorphously in monoclinic, with the space groups

  摘要 一种新的螯合自由基配体 NIT-1'-MeBzIm ( 1 ) (NIT-1'-MeBzIm = 2-2'-[(l'-甲基)苯并咪唑基]}-4,4,5,5-四甲基咪唑啉- 1-oxyl-3-oxide) 和三个相应的配合物 [M(NIT-1'-MeBzIm) 2 (NO 3 )(CH 3 OH)]·(NO 3 )(CH 3 OH) (M = Ni ( 2 ) , Co ( 3 )), [Zn(NIT-1'-MeBzIm) 2 (CH 3 OH) 2 ]·(ClO 4 ) 2 (H 2 O) 2 (CH 3 OH) ( 4 )通过 X 射线衍射法和变温磁化率测量表征。在晶体结构中，自由基1、配合物3和4以单斜晶同晶结晶，空间群分别为P 2(1) /n 、P 2(1) /c 和P 2(1) 。配合物 2 在正交空间群 Pna 2(1) 中结晶。三个配合物的金属离子嵌入扭曲的八面体几何中心，并由赤道位置的两个
• Three lanthanide–nitronyl nitroxide complexes: Syntheses, crystal structures and magnetic properties
  作者：Peng Hu、Hai-Fu Guo、Yan Li、Feng-Ping Xiao

  DOI：10.1016/j.inoche.2015.07.003

  日期：2015.9

  eight-coordinated to one NIT-1′-MeBzIm and three hexafluoroacetylacetonate ligands. The NIT-1′-MeBzIm acts as a bidentate ligand via its nitrogen atom of the imidazole ring and the oxygen atom of the N–O group. The magnetic properties of complexes 1, 2 and 3 were studied. All of them exhibit ferromagnetic interaction. AC magnetic susceptibility studies show that Tb complex displays frequency-dependent signals

  摘要 三种稀土-硝酰基氮氧自由基复合物 [Ln(hfac)3(NIT-1'-MeBzIm)] (Ln(III) = Gd 1, Tb 2, Dy 3; hfac = 六氟乙酰丙酮化物; NIT-1'-MeBzIm = 2-2'-[(l'-methyl)-benzimidazolyl]}-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide) 已成功制备和结构表征。X 射线晶体学分析表明所有三种配合物都是同晶的。中心镧系元素 (III) 离子八配位到一个 NIT-1'-MeBzIm 和三个六氟乙酰丙酮配体。NIT-1'-MeBzIm 通过其咪唑环的氮原子和 N-O 基团的氧原子充当双齿配体。研究了配合物1、2和3的磁性。它们都表现出铁磁相互作用。