| 158669-51-3

• CAS: 158669-51-3
• 化学式: C₄₈H₂₄InN₁₃
• 分子量: 897.626
• InChiKey: YYOXHPNINWSZKM-WABHUABQSA-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：

  indium 、 1,2-二氰基苯 以 neat (no solvent) 为溶剂， 以5%的产率得到
  参考文献：
  名称：

  Synthesis and crystal structure of an indium(III) complex with a bicyclic phthalocyanine at 300 K

  摘要：

  A new green complex of indium(III) [In(C48H24N13)] has been synthesised in crystalline form from the reaction of indium with 1,2-dicyanobenzene under a low nitrogen pressure at about 210-degrees-C. It crystallizes in the triclinic system, space group P1BAR with Z = 2 in a unit cell of dimensions a = 11.693(2), b = 12.408(3), c = 15.998(4) angstrom, alpha, = 75.56(3), beta = 85.63(3) and gamma = 64.92(3)-degrees. The structure was solved by Patterson and Fourier-difference methods and refined by block-diagonal least-squares techniques to R = 0.0707, R' = 0.0906 and S = 1.85 for 7128 independent reflections having F > 4sigma(F) and 560 refined parameters. The molecule consists of an indium(III) cation and hexadentate chelate macrocyclic ligand. The latter is a bicyclic phthalocyaninate composed of six isoindole units forming a distorted trigonal prism with its six N-donor atoms. The conjugation of the pi-electron system in the inner 16-membered ring is interrupted by the two sp3-hybridized bridgehead C atoms. The In-N distances range from 2.203(4) to 2.267(4) angstrom. The details of the crystal structure are discussed and compared with those of other phthalocyanines.

  DOI：

  10.1039/dt9940002539