76498-87-8

Basic information

• Product Name: [Fe(C₅H₅)(CO)2(PC₆H₅C(CH₃)3Cl)]⁽¹⁺⁾*BF₄^(1-)=[Fe(C₅H₅)(CO)2(PC₆H₅C(CH₃)3Cl)]BF₄
• CAS NO: 76498-87-8
• Molecular Weight: 464.415
• Mol File: 76498-87-8.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: [Fe(C₅H₅)(CO)2(PC₆H₅C(CH₃)3Cl)]⁽¹⁺⁾*BF₄^(1-)=[Fe(C₅H₅)(CO)2(PC₆H₅C(CH₃)3Cl)]BF₄(CAS DataBase Reference)
• NIST Chemistry Reference: [Fe(C₅H₅)(CO)2(PC₆H₅C(CH₃)3Cl)]⁽¹⁺⁾*BF₄^(1-)=[Fe(C₅H₅)(CO)2(PC₆H₅C(CH₃)3Cl)]BF₄(76498-87-8)
• EPA Substance Registry System: [Fe(C₅H₅)(CO)2(PC₆H₅C(CH₃)3Cl)]⁽¹⁺⁾*BF₄^(1-)=[Fe(C₅H₅)(CO)2(PC₆H₅C(CH₃)3Cl)]BF₄(76498-87-8)

Safety Data

• Hazardous Substances Data: 76498-87-8(Hazardous Substances Data)

Upstream product

• 12107-04-9 dicarbonyl(cyclopentadienyl)iron(II) chloride 
• 29949-69-7 tert-butylchlorophenylphosphane 

Relevant articles and documents

Synthesis and molecular structure of a hydrogen-bonded dinuclear species, [{Fe(C5H5)(CO)2PPh-t-BuO}2H]BPh 4, and some acid-base chemistry of this complex and related complexes

The compounds [Fe(C5H5)(CO)2PPhRCl]X (R = Ph, t-Bu, X = several anions) were prepared. Hydrolysis (using Et3N and H2O in acetone) gave the dinuclear hydrogen-bridged species [{Fe(C5H5)(CO)2(PPhRO)}2H]X. The protonation of these species with HBr(g) gave [Fe(C5H5)(CO)2PPhROH]Br while deprotonation with additional Et3N gave Fe-(C5H5)(CO)2(PPhRO) or, for R = tert-butyl only, [Fe(C5H5)(CO)2PPh-t-BuOHNEt3] +. Titration data for aqueous acetone solutions of [Fe(C5H5)(CO)2(PPhROH)]Br and for the dinuclear species suggest that these complexes are acids of moderate strength. The data further suggest that the dinuclear species is substantially dissociated to [Fe(C5H5)(CO)2(PPhROH)]+ and Fe(C5H5)(CO)2(PPhRO) in aqueous acetone. The formation and isolation of the dinuclear complexes are presumably a consequence of the solvent choice in synthesis. A crystal structure study on the complex [{Fe(C5H5)(CO)2(PPh-t-BuO)} 2H]BPh4 was carried out. Crystal data: monoclinic space group C2/c, Z = 8, with unit cell parameters a = 36.71 (2) ?, b = 12.991 (3) ?, c = 22.67 (2) ?, β = 102.80 (4)°. Diffraction data (4992 independent data with I ≥ 2σ(I)) were collected on a Syntex P1 four-circle automated diffractometer, with use of graphite-monochromated Mo Kα radiation. The structure was solved by direct methods and refined by isotropic and anisotropic least-squares programs to R1 = 0.045. The structure of the cation consists of two Fe(C5H5)(CO)2(PPh-t-BuO) groups linked via a hydrogen bond. The O-H-O distance is 2.403 (4) ?, in the range formally designated as very short , implying that the bond is somewhat stronger than average and likely to be symmetric.