Information card for entry 4106470

Structure parameters

• Formula: C28 H29 F18 N6 O2 P3 Ru
• Calculated formula: C28 H27 F18 N6 O2 P3 Ru
• SMILES: [Ru]123(=O)([N](Cc4[nH+]cccc4)(Cc4[n]1cccc4)Cc1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Formation of a Ruthenium(IV)-Oxo Complex by Electron-Transfer Oxidation of a Coordinatively Saturated Ruthenium(II) Complex and Detection of Oxygen-Rebound Intermediates in C-H Bond Oxygenation
• Authors of publication: Takahiko Kojima; Kazuya Nakayama; Kenichiro Ikemura; Takashi Ogura; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11692 - 11700
• a: 19.516 ± 0.004 Å
• b: 12.763 ± 0.002 Å
• c: 28.775 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7167 ± 2 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No