Information card for entry 4125786

Structure parameters

• Chemical name: pentamethylcyclopentadienyl-chloro-2-hydroxy-3-hexyne-ruthenium(ii)
• Formula: C16 H25 Cl O Ru
• Calculated formula: C16 H25 Cl O Ru
• SMILES: [C]1(#[C](CC)[Ru]23451([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)Cl)C(C)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: 8.3798 ± 0.0003 Å
• b: 15.161 ± 0.002 Å
• c: 13.0046 ± 0.0009 Å
• α: 90°
• β: 99.954 ± 0.006°
• γ: 90°
• Cell volume: 1627.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No