71004-19-8

Basic information

• Product Name: iron(η2-CS2(methyl))(carbonyl)2((phenyl)3phosphine)2{PF6}
• Synonyms: iron(η2-CS2(methyl))(carbonyl)2((phenyl)3phosphine)2{PF6}
• CAS NO: 71004-19-8
• Molecular Weight: 872.592
• Mol File: 71004-19-8.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: iron(η2-CS2(methyl))(carbonyl)2((phenyl)3phosphine)2{PF6}(CAS DataBase Reference)
• NIST Chemistry Reference: iron(η2-CS2(methyl))(carbonyl)2((phenyl)3phosphine)2{PF6}(71004-19-8)
• EPA Substance Registry System: iron(η2-CS2(methyl))(carbonyl)2((phenyl)3phosphine)2{PF6}(71004-19-8)

Safety Data

• Hazardous Substances Data: 71004-19-8(Hazardous Substances Data)

Upstream product

• 64424-68-6 [Fe(CO)2(PPh3)2(η2-CS2)] 

Downstream Products

• 102533-61-9 Fe(CS)(CO)2((C₆H₅)2PCH₂CH₂P(C₆H₅)2) 
• 102533-58-4 Fe(CO)2(CS)(P(CH₃)2(C₆H₅))2 
• 97390-96-0 Fe(S₂C₂(SCH₃)2)(CO)2(P(C₆H₅)3) 
• 97390-97-1 (iron)2(S₂C₂(Smethyl)2)(carbonyl)4((phenyl)3phosphine)2 
• 97390-96-0 iron((methyl)2tetrathiooxalate)(carbonyl)2((phenyl)3phosphine) 

Relevant articles and documents

Neutral and cationic (η2-dithioalkyl ester)iron(II) complexes. Synthesis, spectroscopic studies, and X-ray structure of [Fe(η2-CS2CH2Ph)(CO)2(PMe 3)2]PF6

Reaction of Fe(η2-CS2)(CO)2L2 (1) (L = tertiary phosphine or phosphite) with MeI or PhCH2Br yields cationic complexes [Fe(η2-CS2R)(CO)2L2] +X- (R = Me, PhCH2; X = I, Br) via alkylation at the uncoordinated sulfur atom, of which [Fe(η2-CS2Me)(CO)2(PPh3) 2]I (2b) and [Fe(η2-CS2CH2Ph)(CO)2(PPh 3)2]Br (3b) have been isolated and characterized in the solid state. The behavior of these cations depends markedly on the nature of L; good donors facilitate CO displacement giving halo complexes Fe(η2-CS2Me)(I)(CO)(PMe2Ph)2 (6d), Fe(η2-CS2Me)(I)(CO)(PMe3)2 (6e), Fe(η2-CS2CH2Ph)-(Br)(CO)(PMe 2Ph)2 (7d), and Fe(η2-CS2CH2Ph)(Br)(CO)(PMe 3)2 (7e) which are fluxional in solution. Treatment of solutions of the cations [Fe(η2-CS2R)(CO)2L2]+ with NaPF6 gave excellent yields of [Fe(η2-CS2Me)(CO)2{P(OMe)3} 2]PF6 (4a), [Fe(η2-CS2Me)(CO)2(PPh3) 2]PF6 (4b), [Fe(η2-CS2Me)(CO)2(PMe2Ph) 2]PF6 (4d), [Fe(η2-CS2Me)(CO)2(PMe3) 2]PF6 (4e), [Fe(η2-CS2CH2Ph)(CO)2(PMe 3)(PPh3)]PF6 (5c), [Fe(η2-CS2CH2Ph)(CO)2(PMe 2Ph)2]PF6 (5d), and [Fe(η2-CS2CH2Ph)(CO)2(PMe 3)2]PF6 (5e). The complex [Fe(η2-CS2CH2Ph)(CO)2(PMe 3)2]PF6 crystallizes in space group P21/n with cell dimensions a = 14.403 (2) A?, b = 9.354 (1) A?, c = 18.648 (2) A?, β = 99.56 (1)°, and Z = 4. Refinement based on 3183 observed (I ≥ 3σ(I)) diffractometer data converged at R = 0.036 and Rw = 0.048. The alkylated CS2 ligand is η2 coordinated to iron with Fe-C(3) of 1.890 (3) A?, Fe-S(1) of 2.321 (1) A?, and C(3)-S(1) of 1.634 (3) A?. The basic stereochemistry at the iron atom is distorted trigonal bipyramidal with the CS2CH2Ph group occupying an equatorial site and the two phosphines in trans positions. Alkylation of the Fe(η2-CS2) group leads to a shortening of the Fe-C(CS2) and coordinated C-S bonds while the uncoordinated C-S bond is lengthened.