Information card for entry 4518431

Structure parameters

• Formula: C43 H51 Cl4 N3 O3 Ru S
• Calculated formula: C43 H51 Cl4 N3 O3 Ru S
• SMILES: [Ru]12(Cl)(Cl)([CH]3CCN(S(=O)(=O)c4ccc(cc4)C)[C]1=3C=2c1ccccc1OC(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl
• Title of publication: Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts
• Authors of publication: Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1977 - 1987
• a: 13.6581 ± 0.0008 Å
• b: 10.7783 ± 0.0006 Å
• c: 30.3452 ± 0.0016 Å
• α: 90°
• β: 96.306 ± 0.001°
• γ: 90°
• Cell volume: 4440.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No