Information card for entry 4075917

Structure parameters

• Formula: C77 H80 Cl2 Fe P4 Ru
• Calculated formula: C77 H80 Cl2 Fe P4 Ru
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)([c]1([c]2(C)[c]3([c]4(C)[c]51C)C)C)C#CC#C[Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[c]1(C)[c]2([c]3(C)[c]4([c]51C)C)C.ClCCl
• 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: 10.955 ± 0.002 Å
• b: 17.776 ± 0.003 Å
• c: 17.809 ± 0.003 Å
• α: 88.888 ± 0.004°
• β: 88.098 ± 0.005°
• γ: 85.405 ± 0.005°
• Cell volume: 3454.5 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No