Information card for entry 4082886

Structure parameters

• Formula: C53 H51 F6 Fe P3 Ru
• Calculated formula: C53 H51 F6 Fe P3 Ru
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1ccc[c]23[Ru]456789%10%11([cH]2[cH]4[cH]5[cH]6[c]137)[cH]1[cH]%11[cH]%10[cH]9[cH]81.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.3298 ± 0.0005 Å
• b: 23.7633 ± 0.0008 Å
• c: 17.4117 ± 0.0006 Å
• α: 90°
• β: 92.692 ± 0.002°
• γ: 90°
• Cell volume: 4682.6 ± 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: 0.1744
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.3099
• Weighted residual factors for all reflections included in the refinement: 0.351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No