Information card for entry 4080534

Structure parameters

• Formula: C39 H32 Cl N4 P Ru
• Calculated formula: C38 Cl N5 P Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)N3C(=Nc4[n]1c(C)ccc4)c1ccccc1C3=Nc1[n]2c(ccc1)C
• Title of publication: Base-Free, Acceptorless, and Chemoselective Alcohol Dehydrogenation Catalyzed by an Amide-DerivedNNN-Ruthenium(II) Hydride Complex
• Authors of publication: Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 2046
• a: 10.2275 ± 0.0004 Å
• b: 15.8186 ± 0.0007 Å
• c: 19.4086 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3140 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.336
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No