Information card for entry 4124543

Structure parameters

• Formula: C81 H79 K N5 O8 P2 Ru
• Calculated formula: C81 H79 K N5 O8 P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)n3c4=Nc5[n]1c(O[K]16789([O]%10CC[O]9CC[O]7CC[O]1CC[O]6CC[O]8CC%10)Oc1[n]2c(N=c3c2ccccc42)ccc1)ccc5.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 12.5099 ± 0.0002 Å
• b: 23.857 ± 0.0004 Å
• c: 24.368 ± 0.0017 Å
• α: 92.443 ± 0.007°
• β: 98.669 ± 0.007°
• γ: 100.918 ± 0.007°
• Cell volume: 7040.4 ± 0.6 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No