Information card for entry 7023813

Structure parameters

• Formula: C42 H51 Cl6 F12 N7 P2 Ru
• Calculated formula: C42 H51 Cl6 F12 N7 P2 Ru
• SMILES: c12C(c3ccccc3)[Ru]([N](=C(C(C)(C)C)[n+]2ccn1c1c(cc(cc1C)C)C)c1c(cccc1C)C)([N]#CC)([N]#CC)([N]#CC)[N]#CC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Formation of a dicationic ruthenium benzyl complex by halide abstraction from a Grubbs-type second-generation benzylidene.
• Authors of publication: Larocque, Timothy G.; Badaj, Anna C.; Lavoie, Gino G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 42
• Pages of publication: 14955 - 14958
• a: 16.913 ± 0.003 Å
• b: 15.631 ± 0.002 Å
• c: 20.393 ± 0.003 Å
• α: 90°
• β: 95.168 ± 0.003°
• γ: 90°
• Cell volume: 5369.3 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0858
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No