Information card for entry 4513817

Structure parameters

• Formula: C63 H53 B Cl N4 O3 P Ru
• Calculated formula: C63 H53 B Cl N4 O3 P Ru
• Title of publication: Simple Ligand Modifications with Pendent OH Groups Dramatically Impact the Activity and Selectivity of Ruthenium Catalysts for Transfer Hydrogenation: The Importance of Alkali Metals
• Authors of publication: Moore, Cameron M.; Bark, Byongjoo; Szymczak, Nathaniel K.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1981
• a: 10.0715 ± 0.0002 Å
• b: 28.3272 ± 0.0005 Å
• c: 21.8875 ± 0.0015 Å
• α: 90°
• β: 92.226 ± 0.007°
• γ: 90°
• Cell volume: 6239.7 ± 0.5 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 K
• Number of distinct elements: 8
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No