Information card for entry 4080919

Structure parameters

• Formula: C21 H19 Cl F6 N3 O P Ru S
• Calculated formula: C21 H19 Cl F6 N3 O P Ru S
• SMILES: c1(ccccc1)[S]1Cn2cc(c3ccccc3)n[n]2[Ru]234561([cH]1[cH]6[cH]5[cH]4[cH]3[cH]21)Cl.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Half-Sandwich Ruthenium(II) Complexes of Click Generated 1,2,3-Triazole Based Organosulfur/-selenium Ligands: Structural and Donor Site Dependent Catalytic Oxidation and Transfer Hydrogenation Aspects
• Authors of publication: Saleem, Fariha; Rao, Gyandshwar Kumar; Kumar, Arun; Mukherjee, Goutam; Singh, Ajai K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 13
• Pages of publication: 3595
• a: 10.875 ± 0.003 Å
• b: 13.808 ± 0.004 Å
• c: 17.351 ± 0.005 Å
• α: 90°
• β: 101.785 ± 0.005°
• γ: 90°
• Cell volume: 2550.5 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 9
• 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: 0.035
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No