X-Ray studies on constrained ferrocene derivatives. Part I. Crystal structure of 1,12-dimethyl[1,1]ferrocenophane (1,1″:1′,1‴-diethylidendiferrocene)
| Autor: | Carol A. Maier, Bruce Bersted, Iain C. Paul, James S. McKechnie |
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| Rok vydání: | 1973 |
| Předmět: | |
| Zdroj: | J. Chem. Soc., Perkin Trans. 2. :138-143 |
| ISSN: | 1364-5471 0300-9580 |
| Popis: | The crystal and molecular structure of the title compound has been detrmined by X-ray diffraction methods. Crystals are monoclinic with a= 18·14(3), b= 6·10(2), c= 18·67(3)A, β= 119° 40′(10′), space group P2/c, and Z= 4; each molecule has C2 crystallographic symmtry. The structure was refined to R 0·083 on 1765 nonzero structure amplitudes collected photographically. The molecules exist in the eclipsed-form with an exo-methyl configuration. The cyclopentadienyl rings bonded to one iron atom are twisted with respect to each other by 21·5 and 23·9° in the two independent molecules, while the angle of tilt between such rings in slight (2–3°). There are dihedral angles of 30° 10′ and 31° 28′ between cyclopentadienyl rings in the same ligand in the two molecules. There is considerable geometric evidence that the molecular conformation is dictated by intramolecular H ⋯ H contacts, both within ligands and between ligands. The Fe ⋯ Fe distances are 4·620(2) and 4·595(2)A. |
| Databáze: | OpenAIRE |
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