Information card for entry 7703557

Structure parameters

• Formula: C28 H31 Br Cl F6 N2 P Ru S
• Calculated formula: C28 H31 Br Cl F6 N2 P Ru S
• SMILES: C12N(C=CN1CC[S](c1ccc(cc1)Br)[Ru]13456=2([c]2([cH]1[cH]3[c]4([cH]5[cH]62)C(C)C)C)Cl)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, characterization, catalytic and biological application of half-sandwich ruthenium complexes bearing hemilabile (κ2-C,S)-thioether-functionalised NHC ligands.
• Authors of publication: Chen, Weiguang; Egly, Julien; Poblador-Bahamonde, Amalia I; Maisse-Francois, Aline; Bellemin-Laponnaz, Stéphane; Achard, Thierry
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 3243 - 3252
• a: 10.3883 ± 0.001 Å
• b: 19.6463 ± 0.0019 Å
• c: 14.7966 ± 0.0014 Å
• α: 90°
• β: 95.526 ± 0.002°
• γ: 90°
• Cell volume: 3005.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No