Information card for entry 4080518

Structure parameters

• Formula: C66 H75 B N4 O2 Ru
• Calculated formula: C66 H75 B N4 O2 Ru
• SMILES: [RuH]12345(=C6N(C=CN6CCOC)CCOC)(=C6N(CCN6c6c(cc(cc6C)C)C)c6c(cc(cc6C)C)C)[c]6([cH]1[cH]2[cH]3[cH]4[cH]56)[B](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Ruthenium Carbene‒Diether Ligand Complexes: Catalysts for Hydrogenation of Olefins
• Authors of publication: Wang, Tongen; Pranckevicius, Conor; Lund, Clinton L.; Sgro, Michael J.; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 2168
• a: 12.6933 ± 0.0009 Å
• b: 14.0273 ± 0.001 Å
• c: 17.4882 ± 0.0012 Å
• α: 97.558 ± 0.003°
• β: 104.656 ± 0.003°
• γ: 108.104 ± 0.003°
• Cell volume: 2787.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No