Information card for entry 4076028

Structure parameters

• Formula: C30 H20 Fe4 O6
• Calculated formula: C30 H20 Fe4 O6
• SMILES: [Fe]1234([Fe]5(C#[O])(C#[O])(C#[O])[C]2(=[CH]3[CH]4=[C]15[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61)(C#[O])(C#[O])C#[O]
• 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: 7.84 ± 0.0012 Å
• b: 11.995 ± 0.0008 Å
• c: 14.489 ± 0.0008 Å
• α: 94.442 ± 0.005°
• β: 93.843 ± 0.008°
• γ: 105.805 ± 0.008°
• Cell volume: 1301.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No