Information card for entry 7240436

Structure parameters

• Chemical name: dicarbonyl(4-pyridylethynyl)(η^5^-cyclopentadienyl)iron
• Formula: C14 H9 Fe N O2
• Calculated formula: C14 H9 Fe N O2
• SMILES: [Fe]1234(C#[O])(C#[O])([cH]5[cH]4[cH]3[cH]2[cH]15)C#Cc1ccncc1
• Title of publication: Catalyzed M‒C coupling reactions in the synthesis of σ-(pyridylethynyl)dicarbonylcyclopentadienyliron complexes
• Authors of publication: Verpekin, Victor V.; Semeikin, Oleg V.; Vasiliev, Alexander D.; Kondrasenko, Alexander A.; Belousov, Yuri A.; Ustynyuk, Nikolai A.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 29
• Pages of publication: 17014 - 17025
• a: 16.9444 ± 0.0013 Å
• b: 9.1089 ± 0.0007 Å
• c: 17.4069 ± 0.0014 Å
• α: 90°
• β: 114.184 ± 0.0017°
• γ: 90°
• Cell volume: 2450.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No