Information card for entry 4132509

Structure parameters

• Formula: C61 H52 Cl8 N4 O2 Ru
• Calculated formula: C61 H52 Cl8 N4 O2 Ru
• Title of publication: Arylruthenium(III) Porphyrin-Catalyzed C-H Oxidation and Epoxidation at Room Temperature and [Ru^V(Por)(O)(Ph)] Intermediate by Spectroscopic Analysis and Density Functional Theory Calculations.
• Authors of publication: Shing, Ka-Pan; Cao, Bei; Liu, Yungen; Lee, Hung Kay; Li, Ming-De; Phillips, David Lee; Chang, Xiao-Yong; Che, Chi-Ming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 22
• Pages of publication: 7032 - 7042
• a: 12.5729 ± 0.0012 Å
• b: 21.6205 ± 0.0016 Å
• c: 21.91 ± 0.002 Å
• α: 90°
• β: 95.011 ± 0.004°
• γ: 90°
• Cell volume: 5933.1 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No