Information card for entry 4079977

Structure parameters

• Common name: Chlorido(η^6^-p-cymene)(tta-κ^2^O,O)ruthenium(II)
• Chemical name: Chlorido(η^6^-p-isopropyltoluene)(4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato-κ^2^O,O)ruthenium(II)
• Formula: C18 H18 Cl F3 O2 Ru S
• Calculated formula: C18 H18 Cl F3 O2 Ru S
• SMILES: [Ru]123456(Cl)(OC(=CC(=[O]1)C(F)(F)F)c1cccs1)[c]1([cH]5[cH]3[c]2(C(C)C)[cH]4[cH]61)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: 8.0583 ± 0.0001 Å
• b: 14.1389 ± 0.0002 Å
• c: 16.3291 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1860.46 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No