Information card for entry 4518436

Structure parameters

• Formula: C48 H51 Cl2 N4 O4 Ru S2
• Calculated formula: C48 H51 Cl2 N4 O4 Ru S2
• SMILES: [Ru]12(Cl)(Cl)(=C3N(c4c(cc(cc4C)C)C)CCN3c3c(C)cc(cc3C)C)[C]3(N(S(=O)(=O)c4ccc(cc4)C)CCC23)=[CH]1c1c2ccccc2n(S(=O)(=O)c2ccc(cc2)C)c1
• 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: 11.6701 ± 0.0009 Å
• b: 29.6716 ± 0.0019 Å
• c: 13.7738 ± 0.001 Å
• α: 90°
• β: 93.446 ± 0.002°
• γ: 90°
• Cell volume: 4760.8 ± 0.6 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: 0.1189
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No