Information card for entry 4086881

Structure parameters

• Formula: C55 H38 F9 O P3 Ru
• Calculated formula: C55 H38 F9 O P3 Ru
• SMILES: [RuH2](C#[O])([P](c1ccc(cc1)F)(c1ccc(cc1)F)c1ccc(cc1)F)([P](c1ccc(cc1)F)(c1ccc(cc1)F)c1ccc(cc1)F)[P](c1ccc(cc1)F)(c1ccc(cc1)F)c1ccc(cc1)F
• Title of publication: Syntheses of RuHCl(CO)(PAr3)3 and RuH2(CO)(PAr3)3 Containing Various Triarylphosphines and Their Use for Arylation of Sterically Congested Aromatic C‒H Bonds
• Authors of publication: Ogiwara, Yohei; Miyake, Masashi; Kochi, Takuya; Kakiuchi, Fumitoshi
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 1
• Pages of publication: 159
• a: 18.3564 ± 0.0015 Å
• b: 10.4578 ± 0.0008 Å
• c: 25.427 ± 0.002 Å
• α: 90°
• β: 110.869 ± 0.0017°
• γ: 90°
• Cell volume: 4560.9 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.1116
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No