Information card for entry 4125788

Structure parameters

• Chemical name: tetrakis(pentamethylcyclopentadienyl-ruthenium-chloride) 4,4-dimethyl-2-pentyne
• Formula: C47 H72 Cl4 Ru4
• Calculated formula: C47 H72 Cl4 Ru4
• SMILES: C(#CC(C)(C)C)C.[c]12([c]3([c]4([c]5([c]1(C)[Ru]162345[Cl]2[Ru]34578([c]9([c]3([c]4([c]5([c]79C)C)C)C)C)[Cl]1[Ru]13457([c]9([c]5([c]4([c]3([c]19C)C)C)C)C)[Cl]8[Ru]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[Cl]67)C)C)C)C
• 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: 11.375 ± 0.008 Å
• b: 21.717 ± 0.015 Å
• c: 19.94 ± 0.014 Å
• α: 90°
• β: 94.351 ± 0.014°
• γ: 90°
• Cell volume: 4912 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No