Information card for entry 4065246

Structure parameters

• Common name: Cp*RuCl((3,5-(CF3)2C6H3NC(CF3))2CH)'
• Formula: C31 H22 Cl F18 N2 Ru
• Calculated formula: C31 H22 Cl F18 N2 Ru
• SMILES: [Ru]12345(Cl)(N(c6cc(C(F)(F)F)cc(C(F)(F)F)c6)C(=CC(C(F)(F)F)=[N]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Modulating the Steric, Electronic, and Catalytic Properties of Cp* Ruthenium Half-Sandwich Complexes with β-Diketiminato Ligands
• Authors of publication: Phillips, Andrew D.; Thommes, Katrin; Scopelliti, Rosario; Gandolfi, Claudio; Albrecht, Martin; Severin, Kay; Schreiber, Dominique F.; Dyson, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 6119
• a: 13.3244 ± 0.0002 Å
• b: 8.1593 ± 0.0001 Å
• c: 15.5064 ± 0.0003 Å
• α: 90°
• β: 102.807 ± 0.002°
• γ: 90°
• Cell volume: 1643.88 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No