Information card for entry 4079978

Structure parameters

• Common name: Chlorido(η^6^-p-cymene)(tfbdb-κ^2^O,O)ruthenium(II)
• Chemical name: Chlorido(η^6^-p-isopropyltoluene)(4,4,4-trifluoro-1-(benzo[1,3]dioxol-5-yl)-1,3-butanedionato-κ^2^O,O)ruthenium(II)
• Formula: C21 H20 Cl F3 O4 Ru
• Calculated formula: C21 H20 Cl F3 O4 Ru
• SMILES: [Ru]123456(OC(=CC(=[O]1)c1cc7OCOc7cc1)C(F)(F)F)(Cl)[c]1([cH]3[cH]4[c]6([cH]2[cH]51)C)C(C)C
• Title of publication: Novel Organoruthenium(II) β-Diketonates as Catalysts for Ortho Arylation via C‒H Activation
• Authors of publication: Seršen, Sara; Kljun, Jakob; Požgan, Franc; Štefane, Bogdan; Turel, Iztok
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 609
• a: 12.3801 ± 0.0002 Å
• b: 9.1099 ± 0.0001 Å
• c: 19.0019 ± 0.0004 Å
• α: 90°
• β: 106.514 ± 0.002°
• γ: 90°
• Cell volume: 2054.66 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No