Information card for entry 4065266

Structure parameters

• Chemical name: (η^2^-dioxygen)-{κ^2^ C,N-3-isopropyl-1-(pyrid-2-ylmethyl)-2,3-dihydro- imidazole-2-ylidene}-(η^5^-pentamethylcyclopentadienyl)-ruthenium(II) tetrakis{3,5-bis(trifluoromethyl)phenyl}borate dichloromethane diethylether solvates
• Formula: C56.32 H47.53 B Cl1.12 F24 N3 O2.44 Ru
• Calculated formula: C56.323 H47.528 B Cl1.118 F24 N3 O2.4402 Ru
• SMILES: [Ru]123456(OO1)([n]1c(CN7C=6N(C=C7)C(C)C)cccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.CCOCC.ClCCl
• Title of publication: Half-Sandwich Ruthenium(II) Picolyl-NHC Complexes: Synthesis, Characterization, and Catalytic Activity in Transfer Hydrogenation Reactions
• Authors of publication: Fernández, Francys E.; Puerta, M. Carmen; Valerga, Pedro
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5793
• a: 12.498 ± 0.003 Å
• b: 17.896 ± 0.004 Å
• c: 26.458 ± 0.005 Å
• α: 90°
• β: 90.67 ± 0.03°
• γ: 90°
• Cell volume: 5917 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No