Information card for entry 4064123

Structure parameters

• Formula: C39 H46 Cl2 N2 Ru S
• Calculated formula: C39 H46 Cl2 N2 Ru S
• SMILES: [Ru]1(Cl)(Cl)([S](c2ccc(cc2C=1)c1c(cccc1C)C)C(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Ligand Isomerization in Sulfur-Chelated Ruthenium Benzylidenes
• Authors of publication: Aharoni, Anna; Vidavsky, Yuval; Diesendruck, Charles E.; Ben-Asuly, Amos; Goldberg, Israel; Lemcoff, N. Gabriel
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1607
• a: 15.7063 ± 0.0007 Å
• b: 15.3923 ± 0.0009 Å
• c: 19.8339 ± 0.0012 Å
• α: 90°
• β: 112.494 ± 0.003°
• γ: 90°
• Cell volume: 4430.2 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.1249
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No