Information card for entry 4079979

Structure parameters

• Common name: Chlorido(η^6^-p-cymene)(tfcpb-κ^2^O,O)ruthenium(II)
• Chemical name: Chlorido(η^6^-p-isopropyltoluene)(4,4,4-trifluoro-1-(4-chlorophenyl)-1,3-butanedionato-κ^2^O,O)ruthenium(II)
• Formula: C20 H19 Cl2 F3 O2 Ru
• Calculated formula: C20 H19 Cl2 F3 O2 Ru
• SMILES: [Ru]123456(Cl)(OC(=CC(=[O]1)C(F)(F)F)c1ccc(Cl)cc1)[c]1([cH]2[cH]5[c]6([cH]3[cH]41)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: 12.4788 ± 0.0002 Å
• b: 8.6458 ± 0.0001 Å
• c: 19.6989 ± 0.0003 Å
• α: 90°
• β: 107.995 ± 0.002°
• γ: 90°
• Cell volume: 2021.34 ± 0.06 ų
• Cell temperature: 150 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: 0.0313
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No