Information card for entry 7118257

Structure parameters

• Chemical name: Ru(b4OMepi)(PPh3)(Cl)(CO)
• Formula: C39 H31 Cl N5 O3 P Ru
• Calculated formula: C39 H31 Cl N5 O3 P Ru
• SMILES: Cl[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([n]3ccc(OC)cc3N=c3n1c(=Nc1[n]2ccc(OC)c1)c1c3cccc1)C#[O]
• 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: 16.1333 ± 0.0003 Å
• b: 12.495 ± 0.0004 Å
• c: 16.9891 ± 0.0005 Å
• α: 90°
• β: 98.709 ± 0.002°
• γ: 90°
• Cell volume: 3385.27 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No