Information card for entry 4080514

Structure parameters

• Formula: C49 H49 Cl N2 O2 P2 Ru
• Calculated formula: C49 H49 Cl N2 O2 P2 Ru
• SMILES: [RuH]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[O](CCN2C=1N(c1ccccc21)CCOC)C
• 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: 20.2438 ± 0.001 Å
• b: 13.4384 ± 0.0006 Å
• c: 16.6949 ± 0.0008 Å
• α: 90°
• β: 109.275 ± 0.003°
• γ: 90°
• Cell volume: 4287.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0877
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No