Information card for entry 4082887

Structure parameters

• Formula: C55 H55 Cl4 F12 Fe P4 Ru
• Calculated formula: C55 H55 Cl4 F12 Fe P4 Ru
• SMILES: [Ru]123456789([c]%10%11[c]5(c(ccc%10)C#C[Fe]5%10%12%13%14([P](c%15ccccc%15)(c%15ccccc%15)CC[P]5(c5ccccc5)c5ccccc5)[c]5([c]%14([c]%13([c]%12([c]%105C)C)C)C)C)[cH]4[cH]3[cH]2[cH]1%11)[cH]1[cH]9[cH]8[cH]7[cH]61.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• Title of publication: Proton-Controlled Regioselective Synthesis of [Cp*(dppe)Fe‒C\τb C-1-(η6-C10H7)Ru(η5-Cp](PF6) and Electron-Driven Haptotropic Rearrangement of the (η5-Cp)Ru+Arenophile
• Authors of publication: Makhoul, Rim; Sahnoune, Hiba; Davin, Thomas; Kahlal, Samia; Dorcet, Vincent; Roisnel, Thierry; Halet, Jean-François; Hamon, Jean-René; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4792
• a: 12.418 ± 0.0006 Å
• b: 14.8558 ± 0.0008 Å
• c: 15.5675 ± 0.0008 Å
• α: 90°
• β: 99.621 ± 0.002°
• γ: 90°
• Cell volume: 2831.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No