Information card for entry 4064122

Structure parameters

• Formula: C37 H42 Cl2 N2 Ru S
• Calculated formula: C37 H42 Cl2 N2 Ru S
• SMILES: [Ru]1(Cl)(Cl)([S](c2ccc(cc2C=1)c1ccccc1)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: 13.2232 ± 0.0002 Å
• b: 7.9543 ± 0.0001 Å
• c: 32.1113 ± 0.0006 Å
• α: 90°
• β: 101.532 ± 0.0007°
• γ: 90°
• Cell volume: 3309.32 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No