Information card for entry 7118256

Structure parameters

• Chemical name: Ru(bMepi)(PPh3)(Cl)CO
• Formula: C45 H37 Cl N5 O P Ru
• Calculated formula: C45 H37 Cl N5 O P Ru
• SMILES: [P]([Ru]12(Cl)(C#[O])[n]3c(C)cccc3N=c3c4ccccc4c(n13)=Nc1cccc(C)[n]21)(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Upgrading ethanol to 1-butanol with a homogeneous air-stable ruthenium catalyst.
• Authors of publication: Tseng, Kuei-Nin T; Lin, Steve; Kampf, Jeff W.; Szymczak, Nathaniel K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 14
• Pages of publication: 2901 - 2904
• a: 13.9666 ± 0.0003 Å
• b: 12.6444 ± 0.0002 Å
• c: 21.018 ± 0.0015 Å
• α: 90°
• β: 95.457 ± 0.007°
• γ: 90°
• Cell volume: 3694.9 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• 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: 0.0362
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No