Information card for entry 4081339

Structure parameters

• Formula: C27 H22 F6 N5 P Ru
• Calculated formula: C27 H22 F6 N5 P Ru
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Ru]14(c2ccccc2c2cccc[n]12)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Rational Synthesis of Heteroleptic Tris(chelate) Ruthenium Complexes [RuII(2-Ph-2′-Py)(L∧L)(L′∧L′)]PF6by Selective Substitution of the Ligand Trans to the Ruthenated Phenyl Ring
• Authors of publication: Boff, Bastien; Ali, Moussa; Alexandrova, Larissa; Espinosa-Jalapa, Noel Ángel; Saavedra-Díaz, Rafael Omar; Le Lagadec, Ronan; Pfeffer, Michel
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 18
• Pages of publication: 5092
• a: 8.8218 ± 0.0008 Å
• b: 11.8264 ± 0.001 Å
• c: 13.2444 ± 0.0012 Å
• α: 90.326 ± 0.002°
• β: 103.054 ± 0.002°
• γ: 103.578 ± 0.002°
• Cell volume: 1305.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No