Information card for entry 4067122

Structure parameters

• Formula: C47 H45 Cl4 F6 P3 Ru S3
• Calculated formula: C47 H45 Cl4 F6 P3 Ru S3
• SMILES: [Ru]123(Cl)([S](C(=C3C)[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[S]1CC[S]2C#CC)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl
• Title of publication: Organometallic Macrocyclic Chemistry. 8.(1) An Unusual Metallacycle Derived from Phosphine−Alkynyl Thioether Coupling
• Authors of publication: Hill, Anthony F.; Niess, Barbara; Schultz, Madeleine; White, Andrew J. P.; Williams, David J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6488
• a: 49.935 ± 0.002 Å
• b: 10.8784 ± 0.0006 Å
• c: 19.5992 ± 0.0019 Å
• α: 90°
• β: 110.932 ± 0.005°
• γ: 90°
• Cell volume: 9943.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No