Information card for entry 4130480

Structure parameters

• Formula: C59 H61 B2 N5 O4 P Ru
• Calculated formula: C59 H61 B2 N5 O4 P Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)[O]5C(C(OB5C4(c4[n]3c(N=c3n2c(=Nc2[n]1c(C)ccc2)c1ccccc31)ccc4)B1OC(C(O1)(C)C)(C)C)(C)C)(C)C.c1ccccc1.c1ccccc1
• 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: 20.8335 ± 0.0003 Å
• b: 12.5143 ± 0.0001 Å
• c: 39.2291 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10227.7 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No