A second ortho­rhom­bic polymorph of 3-ferro­cenylacrylaldehyde

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Shelukho E. R., Zaytsev V. P., Khrustalev V. N., HÖKELEK T., Belay A. N., Hasanov K. I., ...Daha Fazla

Acta Crystallographica Section E: Crystallographic Communications, cilt.82, ss.1048-1051, 2026 (ESCI, Scopus)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 82
• Basım Tarihi: 2026
• Doi Numarası: 10.1107/s2056989026008170
• Dergi Adı: Acta Crystallographica Section E: Crystallographic Communications
• Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
• Sayfa Sayıları: ss.1048-1051
• Anahtar Kelimeler: crystal structure, ferrocene derivatives, weak inter­actions
• Hacettepe Üniversitesi Adresli: Evet

Özet

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 mol­ecules into infinite chains propagating along the a-axis direction and C—H⋯π inter­actions 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