Information card for entry 4115405

Structure parameters

• Formula: C23 H36 Cl F3 O4 Ru2 S3
• Calculated formula: C23 Cl F3 O4 Ru2 S3
• SMILES: [Ru]123456([Ru]789%10([S]1C)([S]2C)([c]1([c]8(C)[c]9([c]7([c]%101C)C)C)C)Cl)([OH2])[c]1([c]3(C)[c]5([c]4([c]61C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Ruthenium-Catalyzed Propargylic Substitution Reaction of Propargylic Alcohols with Thiols: A General Synthetic Route to Propargylic Sulfides
• Authors of publication: Youichi Inada; Yoshiaki Nishibayashi; Masanobu Hidai; Sakae Uemura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 15172 - 15173
• a: 8.7183 ± 0.0003 Å
• b: 12.1533 ± 0.0006 Å
• c: 15.4338 ± 0.0009 Å
• α: 73.528 ± 0.002°
• β: 74.898 ± 0.002°
• γ: 78.929 ± 0.001°
• Cell volume: 1501.65 ± 0.13 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.484
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No