Stevanović Dragana, Pejović Anka, Novaković Sladjana B, Bogdanović Goran A, Divjaković Vladimir, Vukićević Rastko D
Department of Chemistry, Faculty of Science, University of Kragujevac, R. Domanovića 12, 34000 Kragujevac, Serbia.
Acta Crystallogr C. 2012 Feb;68(Pt 2):m37-40. doi: 10.1107/S0108270112000765. Epub 2012 Jan 14.
Recrystallization of the title compound, [Fe(C(5)H(5))(C(14)H(13)N(2)O(3))], from a mixture of n-hexane and dichloromethane gave the new polymorph, denoted (I), which crystallizes in the same space group (P1) as the previously reported structure, denoted (II). The Fe-C distances in (I) range from 2.015 (3) to 2.048 (2) Å and the average value of the C-C bond lengths in the two cyclopentadienyl (Cp) rings is 1.403 (13) Å. As indicated by the smallest C-Cg1-Cg2-C torsion angle of 1.4° (Cg1 and Cg2 are the centroids of the two Cp rings), the orientation of the Cp rings in (I) is more eclipsed than in the case of (II), for which the value was 15.3°. Despite the pronounced conformational similarity between (I) and (II), the formation of self-complementary N-H···O hydrogen-bonded dimers represents the only structural motif common to the two polymorphs. In the extended structure, molecules of (I) utilize C-H···O hydrogen bonds and, unlike (II), an extensive set of intermolecular C-H···π interactions. Fingerprint plots based on Hirshfeld surfaces are used to compare the packing of the two polymorphs.
标题化合物[Fe(C₅H₅)(C₁₄H₁₃N₂O₃)]从正己烷和二氯甲烷的混合物中重结晶得到新的多晶型物，记为(I)，它与先前报道的结构(II)结晶于同一空间群(P1)。(I)中Fe-C键长范围为2.015(3)至2.048(2) Å，两个环戊二烯基(Cp)环中C-C键长的平均值为1.403(13) Å。如最小的C-Cg1-Cg2-C扭转角为1.4°所示(Cg1和Cg2是两个Cp环的质心)，(I)中Cp环的取向比(II)中的更重叠，(II)的该值为15.3°。尽管(I)和(II)之间存在明显的构象相似性，但形成自互补的N-H···O氢键二聚体是这两种多晶型物共有的唯一结构基序。在扩展结构中，(I)的分子利用C-H···O氢键，并且与(II)不同，还利用了广泛的分子间C-H···π相互作用。基于Hirshfeld表面的指纹图谱用于比较两种多晶型物的堆积情况。
