Conformational variability in π-complexes of hexaethylbenzene. Crystal and molecular structure of [(C6Et6)(C5H5)Fe]BPh4

Raymond H. Dubois, Michael J. Zaworotko, Peter S. White

Research output: Contribution to journalArticlepeer-review

Abstract

[(Hexaethylbenzene)Fe(C5H5)][BPh4], [1BPh4], crystallizes in the monoclinic space group, P21/C, with a 15.7288(23), b 15.4411(14), c 16.3356(20)Å, β 107.972(10)° and Dcalc 1.208 g cm-3 for Z = 4. Least-squares refinement gave a conventional R value of 0.047 for 2881 independent observed reflections. The structure reveals that the complexed hexaethylbenzene moiety in 1 adopts a conformation such that five ethyl groups point away from the iron atom (distal) and only one is directed towards the iron atom (proximal). This observation contrasts with an earlier crystallographic study conducted (1PF6), in which the hexaethylbenzene ligand was shown to adopt a four distal/two proximal conformation. In other ways the cations in 1BPh4 and 1PF6 are almost identical, thereby suggesting that even subtle packing effects may influence the conformation adopted by sterically crowded ligands such as hexaethylbenzene.

Original languageEnglish
Pages (from-to)155-161
Number of pages7
JournalJournal of Organometallic Chemistry
Volume362
Issue number1-2
DOIs
Publication statusPublished - 28 Feb 1989
Externally publishedYes

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