Cetina Mario, Daković Senka, Rapić Vladimir, Golobic Amalija
Faculty of Textile Technology, University of Zagreb, Pierottijeva 6, HR-10000 Zagreb, Croatia.
Acta Crystallogr C. 2003 Aug;59(Pt 8):m328-30. doi: 10.1107/s0108270103011703. Epub 2003 Jul 22.
In the title compound, [Fe(C(5)H(5))(C(14)H(13)O)], the plane of the heterocyclic ring is almost perpendicular to the plane of the substituted cyclopentadienyl ring, and the heterocyclic ring adopts a half-chair conformation. The conformation of the nearly parallel cyclopentadienyl (Cp) rings [the dihedral angle between their planes is 2.7 (1) degrees ] is almost halfway between eclipsed and staggered, and the rings are mutually twisted by about 19.4 (2) degrees (mean value). The mean lengths of the C-C bonds in the substituted and unsubstituted cyclopentadienyl ring are 1.420 (2) and 1.406 (3) A, respectively, and the Fe-C distances range from 2.029 (2) to 2.051 (2) A. The phenyl and unsubstituted cyclopentadienyl rings are involved in C-H.pi interactions, with intermolecular H.centroid distances of 2.85 and 3.14 A for C-H.pi(Ph), and 2.88 A for C-H.pi(Cp). In two of these interactions, the C-H bond points towards one of the ring bonds rather than towards the ring centroid. In the crystal structure, the C-H.pi interactions connect the molecules into a three-dimensional framework.
在标题化合物[Fe(C₅H₅)(C₁₄H₁₃O)]中，杂环的平面几乎垂直于取代环戊二烯基环的平面，且杂环呈半椅式构象。近乎平行的环戊二烯基（Cp）环的构象[它们平面之间的二面角为2.7(1)°]几乎处于重叠式和交叉式之间的中间状态，且环相互扭转约19.4(2)°（平均值）。取代和未取代环戊二烯基环中C - C键的平均长度分别为(2)1.420和(3)1.406 Å，Fe - C距离范围为(2)2.029至(2)2.051 Å。苯基和未取代的环戊二烯基环参与C - H·π相互作用，对于C - H·π(Ph)，分子间H·质心距离为2.85和3.14 Å，对于C - H·π(Cp)为2.88 Å。在其中两种相互作用中，C - H键指向环的一个键而非环质心。在晶体结构中，C - H·π相互作用将分子连接成三维框架。
