Crystal and molecular structure of the complex boron triferrocenyl-pyridine

The title compound is C/sub 35/H/sub 32/NBFe/sub 3/, monoclinic, P2/sub 1//n, a = 14.204 (4), b = 11.582 (4), c = 17.547 (6) A, ..beta.. = 101.46 (2). The structure was solved by the heavy-atom method and refined by least-squares techniques to an R factor of 0.037 for 3148 observed reflections. The X-ray study confirms that in the solid state the structure of the title compound is similar to that inferred from chemical and spectroscopic evidence. The B atom is coordinated by three ferrocenyl groups and a pyridine ring in a distorted tetrahedral array. The molecule has a nearly three-fold axis normal to the plane defined by the ferrocenyl groups. The B-N distance of 1.656 (5) A is larger than that obtained for other compounds studied. Bond lengths and angles for the whole structure are all in accord with similar compounds. The pyridine and cyclopentadienyl rings are planar. The H atoms of the cyclopentadienyl rings are displaced significantly toward their corresponding Fe atom. The molecules in the crystal are packed at normal van der Waals distance. No unusually short intermolecular contacts are noted.