Information card for entry 4111774

Structure parameters

• Formula: C53 H52 N2 P2 Ru
• Calculated formula: C53 H52 N2 P2 Ru
• SMILES: [Ru]123456([N](c7ccccc7)=P(C1P(=[N]2c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]3([c]4([c]6([c]51C)C)C)C)C.c1ccccc1
• Title of publication: Exceptionally Facile CO Addition to a Saturated Ruthenium Complex
• Authors of publication: Christine Bibal; Yegor D. Smurnyy; Maren Pink; Kenneth G. Caulton
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 8944 - 8945
• a: 10.9696 ± 0.0009 Å
• b: 11.216 ± 0.001 Å
• c: 19.9887 ± 0.0018 Å
• α: 74.715 ± 0.002°
• β: 76.962 ± 0.002°
• γ: 67.327 ± 0.002°
• Cell volume: 2167.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No