Information card for entry 1554276

Structure parameters

• Formula: C42 H49 Cl2 N3 O3 Ru S
• Calculated formula: C42 H49 Cl2 N3 O3 Ru S
• SMILES: [Ru]1(Cl)(Cl)([O]=S(=O)(N(C=1C1=CCC(C1O)(C)C)c1ccccc1)c1ccc(cc1)C)=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C
• Title of publication: A general approach for the formation of oxygen-chelated ruthenium alkylidene complexes relying on the Thorpe‒Ingold effect
• Authors of publication: Sabbasani, Venkata R.; Gupta, Saswata; Young Yun, Sang; Lee, Daesung
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1532
• a: 13.3662 ± 0.0008 Å
• b: 19.3514 ± 0.0012 Å
• c: 18.2778 ± 0.0011 Å
• α: 90°
• β: 107.451 ± 0.002°
• γ: 90°
• Cell volume: 4510 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300.15 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: 0.0556
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0356
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No