F. V. Meurs, H. Koningsveld
Oct 12, 1976
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Influential Citations
19
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Journal
Journal of Organometallic Chemistry
Abstract
Abstract The molecular structure of (1′-t-butyl-2′,2′-dimetnylpropyl)-π-(tricarbonylchromium)benzene, CrC 18 H 24 O 3 , has been determined from three-dimensional X-ray data. The crystals are monoclinic, space group P2 1/ c . The unit-cell, of dimensions a 8.321(3), b 14.741(5), c 14.369(5) A and β 98.85(3)°, contains four molecules. The structure has been solved using the heavy-atom method. Least-squares refinement converged to a final R index of 3.2% for 2738 independent non-zero reflexions. The molecular strain is relieved by a deviation of the CH-t-Bu 2 group and the Cr(CO) 3 group from their usual position. The α-carbon atom is forced out of the arene ring plane by 0.41 A. The dihedral angle between the aromatic plane and the plane through the oxygen atoms is 8.0°. The octahedral symmetry around the chromium atom is almost maintained. The average twist of the Cr(CO) 3 group from the electronically favoured conformation (i.c. eclipsed with respect to the alkyl group) is 44.4°.