Information card for entry 4125789

Structure parameters

• Chemical name: pentamethylcyclopentadienyl-chloro-trimethylphosphine-1,1,1- trifluoro-2-hydroxy-2(trifluoromethyl)-3-pentyne-ruthenium(ii)
• Formula: C19 H28 Cl F6 O P Ru
• Calculated formula: C19 H28 Cl F6 O P Ru
• SMILES: [C]1(#[C](C)[Ru]23451([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)(Cl)[P](C)(C)C)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: 15.146 ± 0.008 Å
• b: 8.397 ± 0.005 Å
• c: 17.685 ± 0.01 Å
• α: 90°
• β: 95.953 ± 0.01°
• γ: 90°
• Cell volume: 2237 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No