The molecular structures of 3 -(η 5-C9H7)-3,1,2-coc2B9H11 (1) (two crystalline forms) and 3-(η5-C5H5)-3,1,2-CoC2B9H11 (2) have been determined in the solid state. The conformation of the former is cisoid, and the η5-bonded indenyl ligand is slipped such that the junction carbons are ca. 0.07 A further from the metal atom. Both the conformation and the direction of slipping have been rationalized by the results of molecular orbital calculations at the extended Huckel level. 1 undergoes two reversible le reductions at E1/2= -0.8 and -1.82 V. Crystals of la are Monoclinic, C2/c, with a = 23.882 (4) A, b = 6.8415 (24) A, and c = 22.824 (6) A, = 130.926 (16)°, and Z = 8. With use of 4111 data collected at 185 K, the structure has been refined to 0.0273. The orthorhombic form 10 crystallizes in P212121with a = 7.1142 (6) A, b = 10.7926 (15) A, and c = 19.1767 (21)A and Z = 4. A total of 1012 data collected at 291 K have been refined to 0.0393. For 2 the cell is also orthorhombic, P21212, with a = 15.8260 (24) A, b = 10.2226 (22) A, and c = 7.4928 (19) A and Z = 4. A total of 2948 low-temperature data have afforded a final R index of 0.0475.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry