Information card for entry 4119313

Structure parameters

• Formula: C37 H33 Cl2 F6 N P2 Ru
• Calculated formula: C37 H33 Cl2 F6 N P2 Ru
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ru]162345(c2cccc[n+]2[CH]1=[CH]6c1ccccc1)[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: 11.314 ± 0.0006 Å
• b: 12.9363 ± 0.0007 Å
• c: 13.8288 ± 0.0007 Å
• α: 78.905 ± 0.001°
• β: 66.394 ± 0.001°
• γ: 70.515 ± 0.001°
• Cell volume: 1744.35 ± 0.16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No