Information card for entry 4514100

Structure parameters

• Formula: C60 H54 F18 N12 O4 P3 Ru2
• Calculated formula: C60 H54 F18 N12 O4 P3 Ru2
• SMILES: c1cccc2c3[n]4c(ccc3)c3[n]([Ru]4([n]12)([n]1ccc(cc1)C)([n]1ccc(cc1)C)[N]#CC)c(ccc3)C(=O)[O-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c1cccc2c3cccc4[n]3[Ru]([n]12)([n]1c4cccc1C(=O)[O-])([n]1ccc(cc1)C)([n]1ccc(cc1)C)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: The Ru-tpc Water Oxidation Catalyst and Beyond: Water Nucleophilic Attack Pathway versus Radical Coupling Pathway
• Authors of publication: Fan, Ting; Duan, Lele; Huang, Ping; Chen, Hong; Daniel, Quentin; Ahlquist, Mårten S. G.; Sun, Licheng
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2956
• a: 13.578 ± 0.008 Å
• b: 13.579 ± 0.01 Å
• c: 13.733 ± 0.011 Å
• α: 91.45 ± 0.02°
• β: 100.63 ± 0.02°
• γ: 115.95 ± 0.019°
• Cell volume: 2222 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1651
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.2554
• Weighted residual factors for all reflections included in the refinement: 0.2951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No