Information card for entry 4519181

Structure parameters

• Formula: C51 H86 O3 P2 Ru
• Calculated formula: C51 H86 O3 P2 Ru
• Title of publication: Scope and Mechanism of the Redox-Active 1,2-Benzoquinone Enabled Ruthenium-Catalyzed Deaminative α-Alkylation of Ketones with Amines
• Authors of publication: Kirinde Arachchige, Pandula T.; Handunneththige, Suhashini; Talipov, Marat R.; Kalutharage, Nishantha; Yi, Chae S.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 13962 - 13972
• a: 20.07721 ± 0.00019 Å
• b: 13.38539 ± 0.00014 Å
• c: 17.77134 ± 0.00018 Å
• α: 90°
• β: 90.3343 ± 0.0009°
• γ: 90°
• Cell volume: 4775.81 ± 0.08 ų
• Cell temperature: 100.3 ± 0.9 K
• Ambient diffraction temperature: 100.3 ± 0.9 K
• Number of distinct elements: 5
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No