Information card for entry 4125790

Structure parameters

• Chemical name: pentamethylcyclopentadienyl-chloro-pyridyl-1,1,1- trifluoro-2-hydroxy-2(trifluoromethyl)-3-pentyne-ruthenium(ii)
• Formula: C21 H24 Cl F6 N O Ru
• Calculated formula: C21 H24 Cl F6 N O Ru
• SMILES: [C]1(#[C](C)[Ru]23451([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)(Cl)[n]1ccccc1)C(C(F)(F)F)(C(F)(F)F)O
• Title of publication: Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications.
• Authors of publication: Roşca, Dragoş-Adrian; Radkowski, Karin; Wolf, Larry M.; Wagh, Minal; Goddard, Richard; Thiel, Walter; Fürstner, Alois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 6
• Pages of publication: 2443 - 2455
• a: 8.7929 ± 0.0013 Å
• b: 12.2158 ± 0.0018 Å
• c: 20.666 ± 0.003 Å
• α: 90°
• β: 99.091 ± 0.002°
• γ: 90°
• Cell volume: 2191.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0309
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No