Information card for entry 4080515

Structure parameters

• Formula: C45 H45 Cl3 N2 O2 P2 Ru
• Calculated formula: C45 H45 Cl3 N2 O2 P2 Ru
• SMILES: [RuH]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[O](CCN2C=1N(C(Cl)=C2Cl)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: 20.5084 ± 0.0011 Å
• b: 12.5772 ± 0.0006 Å
• c: 16.0558 ± 0.0009 Å
• α: 90°
• β: 90.392 ± 0.002°
• γ: 90°
• Cell volume: 4141.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0559
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No