Information card for entry 4111998

Structure parameters

• Formula: C20 H32 Cl F3 N3 O8 Ru
• Calculated formula: C20 H31 Cl F3 N3 O8 Ru
• SMILES: [Ru]123(O[C@@H](C)[C@@H](O1)c1ccccc1)(OC(=O)C(F)(F)F)[N]1(CC[N]2(CC[N]3(CC1)C)C)C.Cl(=O)(=O)(=O)[O-].[Ru]123(O[C@H](C)[C@H](O1)c1ccccc1)(OC(=O)C(F)(F)F)[N]1(CC[N]2(CC[N]3(CC1)C)C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Alkene cis-Dihydroxylation by [(Me3tacn)(CF3CO2)RuVIO2]ClO4 (Me3tacn = 1,4,7-Trimethyl-1,4,7-triazacyclononane): Structural Characterization of [3 + 2] Cycloadducts and Kinetic Studies
• Authors of publication: Wing-Ping Yip; Wing-Yiu Yu; Nianyong Zhu; Chi-Ming Che
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 14239 - 14249
• a: 31.671 ± 0.006 Å
• b: 7.705 ± 0.002 Å
• c: 20.991 ± 0.004 Å
• α: 90°
• β: 95.95 ± 0.03°
• γ: 90°
• Cell volume: 5094.7 ± 1.9 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No