Acta Crystallographica Section C

Crystal Structure Communications

Volume 60, Part 12 (December 2004)

Acta Cryst. (2004). C60, m615-m617    [doi:10.1107/S0108270104025958]

(⁶-Biphenyl)tricarbonylchromium and -(⁶:⁶)-biphenyl-bis(tricarbonylchromium)

I. A. Guzei and C. J. Czerwinski

Abstract: The title compounds, [Cr(C₁₂H₁₀)(CO)₃] and [Cr₂(C₁₂H₁₀)(CO)₆], serve as a fundamental standard of comparison for other mono- and polysubstituted (⁶-biphenyl)tricarbonylchromium compounds. (⁶-Biphenyl)tricarbonylchromium has a typical piano-stool coordination about the Cr center, and the dihedral angle between the planes of the phenyl rings is 23.55  (5)°. The corresponding angle in -(⁶:⁶)-biphenyl-bis(tricarbonylchromium) is 0° because the molecule occupies a crystallographic inversion center; the Cr atoms reside on opposite sides of the biphenyl ligand. Density functional theory and natural bonding orbital theory analyses were used to scrutinize the geometry of these and closely related compounds to explain important structural features.

Formula: [Cr(C₁₂H₁₀)(CO)₃] and [Cr₂(C₁₂H₁₀)(CO)₆]

Online 11 November 2004

	Structure factor file (CIF format) (124.1 kbytes) Contains datablock I
	Structure factor file (CIF format) (95.6 kbytes) Contains datablock III

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