Information card for entry 4128111

Structure parameters

• Formula: C100 H92 Cl8 F6 N6 O3 Ru3 S6
• Calculated formula: C100 H92 Cl8 F6 N6 O3 Ru3 S6
• Title of publication: Ru-Based Catechothiolate Complexes Bearing an Unsaturated NHC Ligand: Effective Cross-Metathesis Catalysts for Synthesis of ( Z)-α,β-Unsaturated Esters, Carboxylic Acids, and Primary, Secondary, and Weinreb Amides.
• Authors of publication: Liu, Zhenxing; Xu, Chaofan; Del Pozo, Juan; Torker, Sebastian; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 17
• Pages of publication: 7137 - 7146
• a: 12.6425 ± 0.0003 Å
• b: 20.1905 ± 0.0004 Å
• c: 38.4232 ± 0.0007 Å
• α: 90°
• β: 93.211 ± 0.001°
• γ: 90°
• Cell volume: 9792.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0742
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No