Information card for entry 7112710

Structure parameters

• Chemical name: (S-Ru)-(p-cymene)-[kappa '2-(N,N)-{(1R,2R)-N-tosyl-1,2-diphenyl- ethylenediamine}]ruthenium trifluoromethylsulfonamidate
• Formula: C32 H36 F3 N3 O4 Ru S2
• Calculated formula: C32 H36 F3 N3 O4 Ru S2
• SMILES: [Ru]123456(NS(=O)(=O)C(F)(F)F)([cH]7[cH]1[c]2([cH]3[cH]4[c]57C)C(C)C)N(S(=O)(=O)c1ccc(cc1)C)[C@H](c1ccccc1)[C@@H](c1ccccc1)[NH2]6
• Title of publication: Metal-ligand bifunctional activation and transfer of N-H bonds.
• Authors of publication: Muñiz, Kilian; Lishchynskyi, Anton; Streuff, Jan; Nieger, Martin; Escudero-Adán, Eduardo C; Belmonte, Marta Martínez
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 17
• Pages of publication: 4911 - 4913
• a: 9.0451 ± 0.0001 Å
• b: 13.964 ± 0.0001 Å
• c: 25.3405 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3200.65 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No