Information card for entry 4065965

Structure parameters

• Formula: C73 H78 B Cl5 F4 Ru2 S2
• Calculated formula: C73 H78 B Cl5 F4 Ru2 S2
• SMILES: [Ru]123456([Ru]789%10([S]1[C@@H](c1cc(cc(c1)c1ccccc1)c1ccccc1)CC)([S]2[C@@H](c1cc(cc(c1)c1ccccc1)c1ccccc1)CC)(=C=C=Cc1ccccc1)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)C)(Cl)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Intramolecular Edge-to-Face Aromatic π−π Interaction in Optically Active Ruthenium−Allenylidene Complexes for Enantioselective Propargylic Substitution Reactions
• Authors of publication: Kanao, Keiichiro; Tanabe, Yoshiaki; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 10
• Pages of publication: 2381
• a: 11.9514 ± 0.0002 Å
• b: 20.5456 ± 0.0004 Å
• c: 27.5729 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6770.5 ± 0.2 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No