Information card for entry 4085526

Structure parameters

• Formula: C53 H42 P2 Ru S
• Calculated formula: C53 H42 P2 Ru S
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#CC#Cc5ccc6SCCc6c5)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Syntheses and Structures of Buta-1,3-Diynyl Complexes from “on Complex” Cross-Coupling Reactions
• Authors of publication: Oerthel, Marie-Christine; Yufit, Dmitry S.; Fox, Mark A.; Bryce, Martin R.; Low, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2395
• a: 11.2014 ± 0.0007 Å
• b: 16.3616 ± 0.0011 Å
• c: 22.0949 ± 0.0014 Å
• α: 90°
• β: 90.675 ± 0.002°
• γ: 90°
• Cell volume: 4049.1 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No