Information card for entry 4121727

Structure parameters

• Formula: C42 H44.5 B2 F8 N10.5 O2.5 Ru
• Calculated formula: C42 H44.5 B2 F8 N10.5 O2.5 Ru
• SMILES: [Ru]123([n]4cc(ccc4c4[n]1cc(cc4)C=C)C=C)([N]#CC)[n]1c4ccccc4n(C)c1c1[n]2c(ccc1)c1[n]3c2c(n1C)cccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.O.O.N#CC.N#CC.N#CC
• Title of publication: Water oxidation by an electropolymerized catalyst on derivatized mesoporous metal oxide electrodes.
• Authors of publication: Ashford, Dennis L.; Lapides, Alexander M.; Vannucci, Aaron K.; Hanson, Kenneth; Torelli, Daniel A.; Harrison, Daniel P.; Templeton, Joseph L.; Meyer, Thomas J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 18
• Pages of publication: 6578 - 6581
• a: 19.0462 ± 0.0004 Å
• b: 25.0845 ± 0.0006 Å
• c: 19.0686 ± 0.0004 Å
• α: 90°
• β: 92.458 ± 0.002°
• γ: 90°
• Cell volume: 9101.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• 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: 0.1148
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No