Information card for entry 4119317

Structure parameters

• Formula: C38 H32 Cl2 F9 N P2 Ru
• Calculated formula: C38 H32 Cl2 F9 N P2 Ru
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ru]162345([CH](c2cccc[n]62)=[CH]1c1ccc(C(F)(F)F)cc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ruthenium-Mediated C-H Functionalization of Pyridine: The Role of Vinylidene and Pyridylidene Ligands
• Authors of publication: David G. Johnson; Jason M. Lynam; Neetisha S. Mistry; John M. Slattery; Robert J. Thatcher; Adrian C. Whitwood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2222 - 2234
• a: 10.7064 ± 0.0004 Å
• b: 18.5122 ± 0.0007 Å
• c: 18.6411 ± 0.0007 Å
• α: 90°
• β: 90.298 ± 0.003°
• γ: 90°
• Cell volume: 3694.6 ± 0.2 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 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: 0.0601
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No