Nemykin Victor N, Dorweiler Jason D, Subbotin Roman I
Department of Chemistry & Biochemistry, University of Minnesota Duluth, 1039 University Drive, Duluth, MN 55812, USA.
Acta Crystallogr Sect E Struct Rep Online. 2009 Feb 21;65(Pt 3):m298-9. doi: 10.1107/S1600536809005522.
The title compound, [Fe(C(5)H(5))(C(9)H(5))], crystallizes in a form of a π-π-stacked assembly formed as a result of strong inter-molecular π-π inter-actions between (a) the triple bonds of two neighboring butadiyne substituents overlapping in a 'head-to-tail' fashion [characterized by C⋯C short contacts of 3.622 (5), 3.567 (6) and 3.556 (6) Å] and (b) the triple bonds of the butadiyne substituent and substituted cyclo-pendadiene ring of neighboring mol-ecules [C⋯C = 3.474 (5) and 3.492 (6) Å]. The linear butadiyne substituent has alternating C-C triple and single bonds, while the unsubstituted cyclo-penta-diene ring is slightly positionally disordered (although the structure reported here was solved as non-disordered) and retains a close to eclipsed conformation.
标题化合物[Fe(C₅H₅)(C₉H₅)]以π-π堆积组装体的形式结晶，这种组装体是由于（a）两个相邻的丁二炔取代基的三键以“头对尾”方式重叠[其特征为C⋯C短接触距离为3.622 (5)、3.567 (6)和3.556 (6) Å]以及（b）丁二炔取代基的三键与相邻分子的取代环戊二烯环之间[C⋯C = 3.474 (5)和3.492 (6) Å]的强分子间π-π相互作用而形成的。线性丁二炔取代基具有交替的C-C三键和单键，而未取代的环戊二烯环存在轻微的位置无序（尽管此处报道的结构是按无无序情况解析的），并保持接近重叠的构象。
