Information card for entry 4068239

Structure parameters

• Formula: C48 H58 Cl N4 O2 P Ru
• Calculated formula: C48 H58 Cl N4 O2 P Ru
• SMILES: [RuH](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=C1N(c2c(C)cc(cc2C)C)CCN1c1c(cc(C)cc1C)C)=C1N(CCOC)C=CN1CCOC
• Title of publication: A Cis-Bis-Mixed-Carbene Ruthenium Hydride Complex: An Olefin-Selective Hydrogenation Catalyst
• Authors of publication: Lund, Clinton L.; Sgro, Michael J.; Cariou, Renan; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 802
• a: 13.927 ± 0.002 Å
• b: 17.312 ± 0.002 Å
• c: 18.966 ± 0.003 Å
• α: 90°
• β: 107.062 ± 0.006°
• γ: 90°
• Cell volume: 4371.5 ± 1.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No