Information card for entry 4105021

Structure parameters

• Formula: C20 H31 F6 N2 O2 P Ru S
• Calculated formula: C20 H31 F6 N2 O2 P Ru S
• SMILES: [Ru]123456([c]7([c]1([c]2([c]3([c]4([c]57C)C)C)C)C)C)(S(c1ccccc1)(=O)=O)[NH2]CC[NH2]6.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Influence of Oxygenation on the Reactivity of Ruthenium-Thiolato Bonds in Arene Anticancer Complexes: Insights from XAS and DFT
• Authors of publication: Thamayanthy Sriskandakumar; Holm Petzold; Pieter C. A. Bruijnincx; Abraha Habtemariam; Peter J. Sadler; Pierre Kennepohl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13355 - 13361
• a: 8.6381 ± 0.0003 Å
• b: 15.3135 ± 0.0005 Å
• c: 18.1475 ± 0.0006 Å
• α: 90°
• β: 98.067 ± 0.002°
• γ: 90°
• Cell volume: 2376.79 ± 0.14 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 8
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9501
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No