Information card for entry 4075919

Structure parameters

• Formula: C76 H78 F6 Fe P5 Ru
• Calculated formula: C76 H78 F6 Fe P5 Ru
• Title of publication: Iron versus Ruthenium: Dramatic Changes in Electronic Structure Result from Replacement of One Fe by Ru in [{Cp*(dppe)Fe}-CC-CC-{Fe(dppe)Cp*}]n+(n= 0, 1, 2)
• Authors of publication: Bruce, Michael I.; Costuas, Karine; Davin, Thomas; Ellis, Benjamin G.; Halet, Jean-François; Lapinte, Claude; Low, Paul J.; Smith, Mark E.; Skelton, Brian W.; Toupet, Loic; White, Allan H.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 16
• Pages of publication: 3864
• a: 8.5154 ± 0.0005 Å
• b: 20.07 ± 0.001 Å
• c: 19.316 ± 0.001 Å
• α: 90°
• β: 90.503 ± 0.002°
• γ: 90°
• Cell volume: 3301.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No