Information card for entry 1554277

Structure parameters

• Formula: C33 H46 Cl2 N2 O Ru
• Calculated formula: C33 H46 Cl2 N2 O Ru
• SMILES: [Ru]1(Cl)(Cl)([OH]C2C(=CCC2(C)C)C=1CCCC)=C1N(c2c(C)cc(cc2C)C)CCN1c1c(C)cc(cc1C)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: 14.573 ± 0.01 Å
• b: 14.783 ± 0.01 Å
• c: 16.116 ± 0.01 Å
• α: 90°
• β: 104.49 ± 0.02°
• γ: 90°
• Cell volume: 3361 ± 4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300.15 K
• Number of distinct elements: 6
• 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: 0.1839
• Residual factor for significantly intense reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.279
• Weighted residual factors for all reflections included in the refinement: 0.3651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No