(dibenzyldiaza-18-crown-6) lanthanum(III) thiocyanate | 194538-59-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (dibenzyldiaza-18-crown-6) lanthanum(III) thiocyanate
• 英文别名: 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;lanthanum(3+);triisothiocyanate
• CAS: 194538-59-5
• 化学式: C₂₉H₃₈LaN₅O₄S₃
• 分子量: 755.755
• InChiKey: JXQPPDQROXPUGZ-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

• 作为产物：
  描述：

  N,N'-二苄基-4,13-二氮杂-18-冠6-醚 、 lanthanum(III) thiocyanate 以 甲醇 、 乙腈 为溶剂， 生成 (dibenzyldiaza-18-crown-6) lanthanum(III) thiocyanate
  参考文献：
  名称：

  A structural study of (dibenzyldiaza-18-crown-6) lanthanum(III) thiocyanate

  摘要：

  The structure of the complex La(NCS)(3)C26H38N2O4 (1) was determined by single-crystal X-ray diffraction and the structure of the coordinating ligand, C26H38N2O4 (2), was studied by the semi-empirical PM3 method. The bonding around La consists of a primary coordination of three thiocyanate N atoms and a secondary coordination of two N atoms and four O atoms of the macrocycle. The primary coordination about La gives an almost planar trigonal configuration that bisects the plane of the macrocycle with La lying in the centre of the macrocycle cavity. The benzyl groups that are attached to the macrocycle are in syn conformation with respect to the macrocycle plane with one of the La-NCS bonds pointing above the plane and the other two La-NCS bonds pointing below the plane in the direction of the benzyl groups. The PM3 calculation shows that the optimised diazacrown has an open structure of a pseudo D-2d symmetry with the two benzyl side-arms positioned away from the cavity. (C) 1997 Elsevier Science B.V.

  DOI：

  10.1016/s0022-2860(97)00084-7