Information card for entry 4107431

Structure parameters

• Formula: C25 H31 Cl2 N O Ru S
• Calculated formula: C25 H31 Cl2 N O Ru S
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1SC(=C(N1c1c(cccc1CC)CC)C)C
• Title of publication: Synthesis and Activity of Ruthenium Olefin Metathesis Catalysts Coordinated with Thiazol-2-ylidene Ligands
• Authors of publication: Georgios C. Vougioukalakis; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2234 - 2245
• a: 16.2291 ± 0.0004 Å
• b: 9.3934 ± 0.0002 Å
• c: 16.6087 ± 0.0004 Å
• α: 90°
• β: 99.51 ± 0.001°
• γ: 90°
• Cell volume: 2497.14 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No