Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 5 (May 2013)


metal-organic compounds



zl2541 scheme

Acta Cryst. (2013). E69, m242-m243    [ doi:10.1107/S1600536813008453 ]

(RC,SFe)-1-[3,5-Bis(trifluoromethyl)phenyl]-3-{1-[2-(diphenylphosphanyl)ferrocenyl]ethyl}thiourea (unknown solvate)

P.-F. Ma, X.-R. Zhang, J.-W. Ma, H. Chen and R. Jiang

Abstract: In the molecule of the the title compound, [Fe(C5H5)(C28H22F6N2PS)], the absolute configuration is RC,SFe. The dihedral angle between the trifluoromethyl-substituted phenyl ring and the thiourea plane is 41.8 (9)°. The iron atom is bound to the cyclopentadienyl rings in the typical [eta]5-manner in a close to eclipsed conformation. The crystal structure features N-H...S hydrogen bonds, with the S atom as an acceptor for both N-H groups, forming a layered arrangement parallel to (1-10). The two -CF3 groups are each disordered over two positions with refined occupancy rates for the major components of 0.66 (7) and 0.55 (5). The crystal was grown from mixed solvents (n-hexane and ethyl acetate). These solvents are disordered in the crystal and the resulting electron density was found to be uninterpretable. The solvent contribution to the structure factors was taken into account by back-Fourier transformation of all density found in the disordered solvent area using the SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148-155]. The formula mass and density do not take account of the solvent.


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