Information card for entry 4130479

Structure parameters

• Formula: C44 H35 B N5 O2 P Ru
• Calculated formula: C44 H35 B N5 O2 P Ru
• SMILES: [Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)[n]4c(C)cccc4N=C4N1C(=Nc1[n]2c(ccc1)C[B]1([H]3)Oc2ccccc2O1)c1c4cccc1
• 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: 40.5861 ± 0.0007 Å
• b: 9.6009 ± 0.0002 Å
• c: 18.7564 ± 0.0013 Å
• α: 90°
• β: 100.373 ± 0.007°
• γ: 90°
• Cell volume: 7189.2 ± 0.6 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No