Information card for entry 4124544

Structure parameters

• Formula: C56 H42 F3 N5 O4 P2 Ru
• Calculated formula: C56 H42 F3 N5 O4 P2 Ru
• SMILES: [Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)Oc4[n]3c(N=c3[n]2c(Nc2[n]1c(O)ccc2)c1ccccc31)ccc4.FC(F)(F)C(=O)[O-]
• Title of publication: A Proton-Switchable Bifunctional Ruthenium Complex That Catalyzes Nitrile Hydroboration.
• Authors of publication: Geri, Jacob B.; Szymczak, Nathaniel K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 40
• Pages of publication: 12808 - 12814
• a: 35.8458 ± 0.0007 Å
• b: 35.8458 ± 0.0007 Å
• c: 23.382 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 26018.9 ± 1.9 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No