Information card for entry 4076029

Structure parameters

• Formula: C28 H20 Fe3 O4
• Calculated formula: C28 H20 Fe3 O4
• SMILES: [Fe]1234(C#[O])(C#[O])(C#[O])[C]5(=O)[C]1(=[CH]2[CH]3=[C]45[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Coupling Reactions of Ferrocenylacetylene with Mononuclear Metal Carbonyls Fe(CO)5and M(CO)6(M = Mo, W): Synthesis and Characterization of [Fe(CO)2{η5-2,5-Fc2C5H2CO}C(Fc)CH], [Fe(CO)2{η2:η2-2,5-Fc2C4H2Fe(CO)3}-μ-CO], [Fe(CO)3{η2:η2-2,5-Fc2C4H2CO}], 1,2,4-Triferrocenylbenzene, 2,5-Diferrocenylthiophene, and 2,5-Diferrocenylselenophene
• Authors of publication: Mathur, Pradeep; Singh, Amrendra K.; Singh, Vinay K.; Singh, Priti; Rahul,; Mobin, Shaikh M.; Thöne, Carsten
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4793
• a: 35.321 ± 0.003 Å
• b: 6.426 ± 0.0007 Å
• c: 24.858 ± 0.0018 Å
• α: 90°
• β: 121.848 ± 0.006°
• γ: 90°
• Cell volume: 4792.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1855
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No