Vikneswaran M R, Teoh Siang Guan, Yeap Chin Sing, Fun Hoong-Kun
Acta Crystallogr Sect E Struct Rep Online. 2010 May 22;66(Pt 6):m679. doi: 10.1107/S1600536810017605.
The asymmetric unit of the title compound, [Fe(C(5)H(5))(C(7)H(8)N(3)S)], consists of two crystallographically independent mol-ecules, A and B. The cyclo-penta-dienyl (Cp) rings in both mol-ecules adopt an eclipsed conformation and are parallel to each other, forming dihedral angles of 2.5 (3) and 1.1 (3)°, respectively. The mean plane of the semicarbazone group is coplanar with the attached Cp ring in mol-ecule A, whereas it is twisted away in mol-ecule B. In the crystal structure, inter-molecular N-H⋯S hydrogen bonds link the mol-ecules into two-dimensional planes parallel to the ab plane. The structure is further consolidated by C-H⋯π inter-actions.
标题化合物[Fe(C₅H₅)(C₇H₈N₃S)]的不对称单元由两个晶体学独立的分子A和B组成。两个分子中的环戊二烯基（Cp）环均采取重叠构象且相互平行，分别形成2.5 (3)°和1.1 (3)°的二面角。在分子A中，半卡巴腙基团的平均平面与相连的Cp环共面，而在分子B中则发生扭曲。在晶体结构中，分子间的N—H⋯S氢键将分子连接成平行于ab平面的二维平面。结构通过C—H⋯π相互作用进一步巩固。
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