Information card for entry 4070659

Structure parameters

• Formula: C36 H40 F3 N2 O3 P Ru S
• Calculated formula: C36 H40 F3 N2 O3 P Ru S
• SMILES: [Ru]12345([P](C6=C([N]1(C)C)Cc1c6cccc1)(c1ccccc1)c1ccccc1)([N]#CC)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Neutral, Cationic, and Zwitterionic Ruthenium(II) Atom Transfer Radical Addition Catalysts Supported by P,N-Substituted Indene or Indenide Ligands
• Authors of publication: Lundgren, Rylan J.; Rankin, Matthew A.; McDonald, Robert; Stradiotto, Mark
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 254
• a: 18.3091 ± 0.0012 Å
• b: 19.9442 ± 0.0013 Å
• c: 19.2586 ± 0.0012 Å
• α: 90°
• β: 91.1091 ± 0.0009°
• γ: 90°
• Cell volume: 7031.2 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No