Information card for entry 4130482

Structure parameters

• Formula: C47 H45 B N5 O P Ru
• Calculated formula: C47 H45 B N5 O P Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([n]3c(C)cccc3N=c3n1c(=Nc1[n]2c(ccc1)CB1C2CCCC1CCC2)c1c3cccc1)C#[O]
• Title of publication: Modular Attachment of Appended Boron Lewis Acids to a Ruthenium Pincer Catalyst: Metal-Ligand Cooperativity Enables Selective Alkyne Hydrogenation.
• Authors of publication: Tseng, Kuei-Nin T; Kampf, Jeff W.; Szymczak, Nathaniel K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 33
• Pages of publication: 10378 - 10381
• a: 11.564 ± 0.003 Å
• b: 12.7724 ± 0.0002 Å
• c: 27.0595 ± 0.0019 Å
• α: 90°
• β: 101.252 ± 0.011°
• γ: 90°
• Cell volume: 3919.9 ± 1.1 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No