Information card for entry 4076030

Structure parameters

• Formula: C36 H30 Fe3
• Calculated formula: C36 H30 Fe3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1c(ccc(c1)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 11.932 ± 0.0012 Å
• b: 12.494 ± 0.0011 Å
• c: 18.179 ± 0.0014 Å
• α: 90°
• β: 95.373 ± 0.008°
• γ: 90°
• Cell volume: 2698.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No