Information card for entry 4080533

Structure parameters

• Formula: C56 H47 N5 P2 Ru
• Calculated formula: C56 H47 N5 P2 Ru
• SMILES: [RuH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c(cccc3N=C3N1C(=Nc1[n]2c(ccc1)C)c1c3cccc1)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: 10.8823 ± 0.0006 Å
• b: 21.1719 ± 0.0011 Å
• c: 19.4673 ± 0.001 Å
• α: 90°
• β: 101.954 ± 0.001°
• γ: 90°
• Cell volume: 4388 ± 0.4 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No