Information card for entry 7025034

Structure parameters

• Formula: C34.33 H34.67 Cl0.67 F12 N6 O2.83 P2 Ru S
• Calculated formula: C34.33 H34.66 Cl0.66 F12 N6 O2.745 P2 Ru S
• Title of publication: The Ru(IV)=O-catalyzed sulfoxidation: a gated mechanism where O to S linkage isomerization switches between different efficiencies.
• Authors of publication: Benet-Buchholz, Jordi; Comba, Peter; Llobet, Antoni; Roeser, Stephan; Vadivelu, Prabha; Wiesner, Sebastian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 13
• Pages of publication: 3315 - 3320
• a: 11.958 ± 0.003 Å
• b: 11.263 ± 0.003 Å
• c: 31.378 ± 0.007 Å
• α: 90°
• β: 90.387 ± 0.009°
• γ: 90°
• Cell volume: 4226 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.1342
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2331
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.413
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No