Information card for entry 4065259

Structure parameters

• Formula: C32 H40 Cl2 N2 O Ru S
• Calculated formula: C32 H40 Cl2 N2 O Ru S
• SMILES: [Ru]12345(Cl)(Cl)(SC(=O)C6=[N+](CCN6c6c(cc(cc6C)C)C)c6c(cc(cc6C)C)C)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C
• Title of publication: Synthesis and Catalytic Evaluation of Ruthenium‒Arene Complexes Bearing Imidazol(in)ium-2-thiocarboxylate Ligands
• Authors of publication: Hans, Morgan; Willem, Quentin; Wouters, Johan; Demonceau, Albert; Delaude, Lionel
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 6133
• a: 12.098 ± 0.002 Å
• b: 17.026 ± 0.002 Å
• c: 17.536 ± 0.003 Å
• α: 90°
• β: 119.973 ± 0.011°
• γ: 90°
• Cell volume: 3129 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1211
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No