Information card for entry 4076031

Structure parameters

• Formula: C12 H11 Fe S0.5
• Calculated formula: C12 H11 Fe S0.5
• 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: 8.062 ± 0.0009 Å
• b: 24.103 ± 0.0007 Å
• c: 9.958 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1935 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No