211860-73-0

Basic information

• Product Name: tricarbonyl[(1-4-η)-1-(4-trifluoromethylphenyl)-4-phenyl-1-azabuta-1,3-diene]iron
• CAS NO: 211860-73-0
• Molecular Weight: 415.151
• Mol File: 211860-73-0.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: tricarbonyl[(1-4-η)-1-(4-trifluoromethylphenyl)-4-phenyl-1-azabuta-1,3-diene]iron(CAS DataBase Reference)
• NIST Chemistry Reference: tricarbonyl[(1-4-η)-1-(4-trifluoromethylphenyl)-4-phenyl-1-azabuta-1,3-diene]iron(211860-73-0)
• EPA Substance Registry System: tricarbonyl[(1-4-η)-1-(4-trifluoromethylphenyl)-4-phenyl-1-azabuta-1,3-diene]iron(211860-73-0)

Safety Data

• Hazardous Substances Data: 211860-73-0(Hazardous Substances Data)

Upstream product

• 15321-51-4 diiron nonacarbonyl 
• 405-91-4 1-(4-trifluoromethylphenyl)-4-phenyl-1-azabuta-1,3-diene 
• 132931-37-4 (E)-N-((E)-3-phenylallylidene)-4-(trifluoromethyl)aniline 

Downstream Products

• 12152-72-6 (cyclohexa-1,3-diene)iron tricarbonyl 

Relevant articles and documents

Synthesis, structural characterization, and bonding analysis of (η4-1-azadiene)Fe(CO)3 complexes: Consequences of the electronic structure on molecular and crystal properties

A series of 1-azadiene ligands as well as the corresponding (η4-azadiene)Fe(CO)3 complexes have been synthesized and structurally characterized by means of single-crystal X-ray diffraction. At the molecular level, the 1-azadiene assumes a trans conformation as free ligand, while a cis coordination is found in the organometallic complexes. In the coordinated ligand the H(C3) hydrogen is found nonplanar with respect to the C-C-C-N plane. A molecular orbital analysis has been carried out by means of extended Hu?ckel calculations. The electronic origin of the out-of-plane position of the 1-azadiene hydrogen atom H(C3) has been justified in terms of a better π*-back-bonding between the 1-azadiene and Fe(CO)3 molecular fragments. A comparison of cis and trans conformations of the ligand has also been performed. The organometallic crystals show the presence of a large number of hydrogen bond interactions of the C-H- - -O type involving CO-ligand acceptors. Hydrogen bonding of the azadiene moiety is always realized by the hydrogen atom at the C-N double bond and the hydrogen atom in α-position with respect to the imine group.