Information card for entry 4109330

Structure parameters

• Formula: C35 H46 Cl F3 O3 Ru2 S3
• Calculated formula: C35 H46 Cl F3 O3 Ru2 S3
• SMILES: [Ru]123456([Ru]789%10(Cl)([S]1C)([S]2C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)(=C=C=C(C1CC1)c1ccccc1)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Ruthenium-Catalyzed Reactions of 1-Cyclopropyl-2-propyn-1-ols with Anilines and Water via Allenylidene Intermediates: Selective Preparation of Tri- and Tetrasubstituted Conjugated Enynes
• Authors of publication: Yoshihiro Yamauchi; Gen Onodera; Ken Sakata; Masahiro Yuki; Yoshihiro Miyake; Sakae Uemura; Yoshiaki Nishibayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5175 - 5179
• a: 13.1648 ± 0.0004 Å
• b: 17.9501 ± 0.0007 Å
• c: 16.4012 ± 0.0007 Å
• α: 90°
• β: 106.72 ± 0.0019°
• γ: 90°
• Cell volume: 3711.9 ± 0.2 ų
• Cell temperature: 173.1 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 significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No