{"doi":"10.1107/s2056989020010336","title":"Crystal structure of 1-ferrocenyl-2-(4-nitrophenyl)ethyne","abstract":"The title ferrocene derivative, [Fe(C 5 H 5 ) 2 (C 8 NO 2 )], including an alkyne bonded to a para -nitrophenyl substituent, which was synthesized from a copper-free Sonogashira cross-coupling reaction between ethynylferrocene and 4-bromo-1-nitrobenzene, crystallizes in the P 2 1 / n space group. In the ferrocene unit, the pentadienyl (Cps) rings are in an eclipsed conformation. The angle of rotation between the substituted cyclopentadienyl ring and the p -nitrophenyl group is 6.19 (10)°, yielding a quasi-linear extension of the ferrocenyl substitution. Important intermolecular interactions arise from π–π stacking between the Cp rings and the p -nitrophenyl, from corners of the Cp rings that are perpendicularly aligned, and between the O atoms from the nitro substituent and carbons at the corners of the Cp rings, propagating along all three crystallographic axes.","journal":"Acta Crystallographica Section E Crystallographic Communications","year":2020,"id":116846,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":1,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9571,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2020-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":546339,"name":"Jean C. González Espiet","orcid":null,"position":1,"is_corresponding":false},{"id":350781,"name":"Jesús M. Dones","orcid":"0000-0003-1026-8302","position":2,"is_corresponding":false},{"id":546340,"name":"Sebastián A. Henríquez López","orcid":null,"position":3,"is_corresponding":false},{"id":546341,"name":"Ana R. Guadalupe","orcid":null,"position":4,"is_corresponding":false},{"id":525235,"name":"Dalice M. Piñero Cruz","orcid":"0000-0001-6331-761X","position":5,"is_corresponding":false},{"id":546342,"name":"Ingrid Montes González","orcid":null,"position":6,"is_corresponding":false},{"id":546338,"name":"Sara M. Delgado Rivera","orcid":null,"position":0,"is_corresponding":true}],"reference_count":26,"raw_metadata":null,"created_at":"2026-07-18T23:13:47.803267Z","pmid":"32844037","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}