◆ Acta crystallographica. Section E, Crystallographic communications2026-09-01
A second ortho-rhom-bic polymorph of 3-ferro-cenylacrylaldehyde.
Evgeniya R Shelukho, Vladimir P Zaytsev, Victor N Khrustalev, Tuncer Hökelek, Alebel N Belay, Khudayar I Hasanov, Narmina A Guliyeva
原始摘要（英文原文）· Original abstract
The title compound (systematic name: 3-ferrocenylprop-2-en-1-one), [Fe(C5H5)(C8H7O)] (I), crystallizing in the space group P212121, with a = 5.77599 (11) Å, b = 7.38297 (13) Å and c = 24.4180 (4) Å consists of fused ferrocene and acrylaldehyde moieties. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into infinite chains propagating along the a-axis direction and C-H⋯π inter-actions help to consolidate the packing. Compound (I) is a polymorph of the previously reported form of ferrocenylacrylaldehyde [Imhof (2004 ▸). Acta Cryst. E60, m1234-m1236], which also crystallizes in space group P212121 with cell parameters a = 7.9192 (2) Å, b = 11.1648 (3) Å and c = 12.4204 (4) Å. The Hirshfeld surface analysis of (I) indicates that the most important contributions to the crystal packing are from H⋯ (58.9%), H⋯C/C⋯H (22.6%) and H⋯O/O⋯H (17.5%) contacts. Computational methods revealed a C-H⋯O hydrogen-bonding energy of -10.9 kJ mol-1.