Information card for entry 4518438

Structure parameters

• Common name: venkata_Ru_Ts_coordination
• Formula: C40 H45 Cl4 N3 O2 Ru S
• Calculated formula: C40 H45 Cl4 N3 O2 Ru S
• SMILES: [Ru]12(Cl)(Cl)(=C(c3ccccc3)[C]31N(S(=O)(=O)c1ccc(cc1)C)CC[CH]2=3)=C1N(c2c(cc(cc2C)C)C)CCN1c1c(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: 8.471 ± 0.002 Å
• b: 26.951 ± 0.008 Å
• c: 18.341 ± 0.006 Å
• α: 90°
• β: 97.843 ± 0.009°
• γ: 90°
• Cell volume: 4148 ± 2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.2783
• Residual factor for significantly intense reflections: 0.1342
• Weighted residual factors for significantly intense reflections: 0.2586
• Weighted residual factors for all reflections included in the refinement: 0.3254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No