Mo2(1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidinato)4 | 194479-52-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 英文名称: Mo2(1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidinato)4
• 英文别名: Mo2(hpp)4；Mo2(1,3,4,6,7,8-hexahydro-2H-pyrimido[1.2a]pyrimidine-1H)；2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-9-ide;molybdenum(2+)
• CAS: 194479-52-2
• 化学式: C₂₈H₄₈Mo₂N₁₂
• 分子量: 744.65
• InChiKey: HIKLCRWHHHEWIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  二氯甲烷 、 Mo2(1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidinato)4 在 air 作用下， 以 二氯甲烷 为溶剂， 以60.9%的产率得到
  参考文献：
  名称：

  Resolving conformational ambiguities in M2(hpp)4Cl2 paddlewheel compounds: M=Mo, W, Re, Ru, Os, Ir, Pd, Pt

  摘要：

  A total of I I crystal structures, in six different space groups of the compounds M-2(hpp)(4)Cl-2 (hpp = the anion of 1,3,4,6,7,8-hexahydro-2H-pyrimido[l 2-a]pyrimidine) with M = Mo (1), W (2), Re (3), Ru (4), Os (5), Ir (6), Pd (7), and Pt (8) have been studied with a view to seeing that ambiguities caused by disorder and difficulties in distinguishing between similar space groups are correctly resolved. The importance of this goes beyond mere crystallographic pedantry because the existence (or not) of internal torsion, the correct angle when torsion does exist, and the accuracy of bond lengths depend on correct refinement. Compounds 1-4 are isomorphous in terms of crystal space group symmetry (I4/m) and unit cell dimensions, but the molecular structure of 4 is different from the others. The internal M2N8 cores in 1, 2 and 3 are eclipsed whereas the Ru2N8 core in 4 is twisted. The twisted configuration in 4 has also lead to merohedral twinning for the dichloromethane solvate 4.4CH(2)Cl(2) and the structure has been refined in space group I4/m instead of space group I4/mmm as reported for 2-4CH(2)Cl(2) and 5.4CH(2)Cl(2). Compound 6 crystallizes in tetragonal space group P4/n with the molecule residing on a crystallographic C-4 symmetry position. Idealized D-4 symmetry is found for 7, which crystallizes in tetragonal space group P4/nnc. It has been found that 8 can be better refined in space group I4/m instead of the published space group I422. (C) 2003 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(03)00113-0
• 作为产物：
  描述：

  1,2-Mo2(i-Bu)2(NMe2)4 、 1,5,7-三氮杂双环[4.4.0]癸-5-烯 以 苯 为溶剂， 生成 Mo2(1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidinato)4
  参考文献：
  名称：

  M2(hpp)4Cl2 和 M2(hpp)4，其中 M = Mo 和 W：制备、结构和键合，以及与 C2、C2H2 和 C2Cl2 以及假设分子 M2(hpp)4(H)2 的比较†

  摘要：

  M(2)Cl(2)(NMe(2))(4)（其中 M = Mo 或 W）与 Hhpp（8 当量）在 150 摄氏度的固态熔融反应中反应生成化合物 M( 2)(hpp)(4)Cl(2) 1a (M = Mo) 和 1b (M = W)，分别是通过消除 HNMe(2) [hpp 是从 1,3,4 去质子化产生的阴离子,6,7,8-六氢-2H-嘧啶并[1,2-a]嘧啶，Hhpp]。1a 和 1b 的纯化是通过升华过量的 Hhpp 并随后从 CH(2)Cl(2) 或 CHCl(3)（或 CDCl(3)）中重结晶来实现的。通过单晶 X 射线晶体学，显示 1a 和 1b 的结构包含一个中央桨轮状 M(2)(hpp)(4) 核，Mo-Mo = 2.1708(8) A（来自 CH(2 )Cl(2))、2.1574(5) A（来自CDCl(3)）、WW = 2.2328(2) A（来自CDCl(3)）和MN =

  DOI：

  10.1021/ja0301065

文献信息

• The Extraordinary Ability of Guanidinate Derivatives to Stabilize Higher Oxidation Numbers in Dimetal Units by Modification of Redox Potentials:  Structures of Mo₂⁵⁺ and Mo₂⁶⁺ Compounds
  作者：F. Albert Cotton、Lee M. Daniels、Carlos A. Murillo、Daren J. Timmons、Chad C. Wilkinson

  DOI：10.1021/ja0266464

  日期：2002.8.1

  the types sigma(2)pi(4)delta(x), x = 2, 1, 0, and Mo-Mo bond orders of 4, 3.5, and 3, respectively, has been accomplished with the guanidinate-type ligand hpp (hpp = the anion of 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine). Essentially quantitative oxidation of Mo(2)(hpp)(4), 1, by CH(2)Cl(2) gives Mo(2)(hpp)(4)Cl, 2. The halide in 2 can be replaced by reaction with TlBF(4) to produce Mo(2)(hpp)(4)(BF(4))

  具有 sigma(2)pi(4)delta(x)、x = 2、1、0 和 4、3.5 和 4、3.5 和 Mo-Mo 键阶类型的电子构型的第一个同源系列二钼叶轮化合物的完整表征3 分别是用胍盐型配体 hpp（hpp = 1,3,4,6,7,8-六氢-2H-嘧啶[1,2-a]嘧啶的阴离子）完成的。基本上定量氧化 Mo(2)(hpp)(4), 1, 通过 CH(2)Cl(2) 得到 Mo(2)(hpp)(4)Cl, 2。 2 中的卤化物可以通过反应代替用 TlBF(4) 生成 Mo(2)(hpp)(4)(BF(4))，3. AgBF(4) 进一步氧化 2 生成 Mo(2)(hpp)(4)ClBF(4) , 4. Mo(2)(hpp)(4)Cl 的键序从 4 (in 1) 变为 3.5 伴随着 Mo-Mo 键长从 0.061 增加到 2.1280(4) A。 Mo-Mo 距离增加 0.044 A
• Cotton, F. Albert; Timmons, Daren J., Polyhedron, 1998, vol. 17, # 1, p. 179 - 184
  作者：Cotton, F. Albert、Timmons, Daren J.

  DOI：——

  日期：——
• Cotton, F. Albert; Daniels, Lee M.; Murillo, Carlos A., Chemical Communications, 1997, # 15, p. 1449 - 1450
  作者：Cotton, F. Albert、Daniels, Lee M.、Murillo, Carlos A.、Timmons, Daren J.

  DOI：——

  日期：——