Information card for entry 4086880

Structure parameters

• Formula: C64 H65 O10 P3 Ru
• Calculated formula: C64 H65 O10 P3 Ru
• SMILES: [RuH2](C#[O])([P](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC)([P](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC)[P](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC
• 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: 12.5915 ± 0.0016 Å
• b: 14.542 ± 0.002 Å
• c: 16.172 ± 0.002 Å
• α: 86.893 ± 0.004°
• β: 73.638 ± 0.004°
• γ: 84.811 ± 0.003°
• Cell volume: 2828.3 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No