Information card for entry 4124547

Structure parameters

• Formula: C54 H43 N5 O2 P2 Ru
• Calculated formula: C54 H43 N5 O2 P2 Ru
• SMILES: [RuH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)n3c(=Nc4[n]2c(O)ccc4)c2ccccc2c3=Nc2[n]1c(O)ccc2
• 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: 19.7147 ± 0.0014 Å
• b: 20.8591 ± 0.0004 Å
• c: 19.8865 ± 0.0014 Å
• α: 90°
• β: 147.951 ± 0.01°
• γ: 90°
• Cell volume: 4339.6 ± 1.3 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No