Information card for entry 4075922

Structure parameters

• Formula: C78 H82 Cl4 F12 Fe O P6 Ru
• Calculated formula: C78 H82 Cl4 F12 Fe1.17 O0.7 P6 Ru0.91
• SMILES: O.ClCCl.[Ru]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#CC#C[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].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: 12.9851 ± 0.0002 Å
• b: 15.3597 ± 0.0002 Å
• c: 21.9668 ± 0.0003 Å
• α: 73.8673 ± 0.0007°
• β: 89.2884 ± 0.0006°
• γ: 66.3856 ± 0.0005°
• Cell volume: 3831.85 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No