Information card for entry 4518439

Structure parameters

• Common name: vs_db_coord_6
• Formula: C46 H55 Cl6 N3 O2 Ru S
• Calculated formula: C46 H55 Cl6 N3 O2 Ru S
• SMILES: [Ru]12(=CC3=C(C(CCN3S(=O)(=O)c3ccc(cc3)C)(C)C)[CH]1=[CH]2c1ccccc1)(Cl)(Cl)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl.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: 15.3127 ± 0.0015 Å
• b: 13.8064 ± 0.0011 Å
• c: 22.985 ± 0.002 Å
• α: 90°
• β: 91.3 ± 0.003°
• γ: 90°
• Cell volume: 4858.1 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No