Information card for entry 4513803

Structure parameters

• Formula: C42 H40 N2 O P2 Ru
• Calculated formula: C42 H40 N2 O P2 Ru
• SMILES: [RuH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](CCN2C2c3[n]1cccc3CCC2)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: A Ruthenium Catalyst with Unprecedented Effectiveness for the Coupling Cyclization of γ-Amino Alcohols and Secondary Alcohols
• Authors of publication: Pan, Bing; Liu, Bo; Yue, Erlin; Liu, Qingbin; Yang, Xinzheng; Wang, Zheng; Sun, Wen-Hua
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1247
• a: 9.894 ± 0.002 Å
• b: 19.922 ± 0.004 Å
• c: 22.901 ± 0.006 Å
• α: 90°
• β: 103.78 ± 0.03°
• γ: 90°
• Cell volume: 4384.1 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.2128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No