TY - JOUR
T1 - Conformational variability in π-complexes of hexaethylbenzene. Crystal and molecular structure of [(C6Et6)(C5H5)Fe]BPh4
AU - Dubois, Raymond H.
AU - Zaworotko, Michael J.
AU - White, Peter S.
PY - 1989/2/28
Y1 - 1989/2/28
N2 - [(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.
AB - [(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.
UR - http://www.scopus.com/inward/record.url?scp=0000554050&partnerID=8YFLogxK
U2 - 10.1016/0022-328X(89)85289-1
DO - 10.1016/0022-328X(89)85289-1
M3 - Article
AN - SCOPUS:0000554050
SN - 0022-328X
VL - 362
SP - 155
EP - 161
JO - Journal of Organometallic Chemistry
JF - Journal of Organometallic Chemistry
IS - 1-2
ER -