Information card for entry 4105167

Structure parameters

• Formula: C44 H31 F16 N10 O3 P2 Ru2 S
• Calculated formula: C44 H31 F16 N10 O3 P2 Ru2 S
• SMILES: c1cccc2c3cccc4[n]3[Ru]35([n]12)([n]1c4cccc1)[n]1ccccc1c1n3[n]2c(c1)c1[n](cccc1)[Ru]132([n]2ccccc2c2cccc([n]12)c1[n]3cccc1)OS(=[O]5)(=O)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: The Ru-Hbpp Water Oxidation Catalyst
• Authors of publication: Fernando Bozoglian; Sophie Romain; Mehmed Z. Ertem; Tanya K. Todorova; Cristina Sens; Joaquim Mola; Montserrat Rodríguez; Isabel Romero; Jordi Benet-Buchholz; Xavier Fontrodona; Christopher J. Cramer; Laura Gagliardi; Antoni Llobet
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15176 - 15187
• a: 9.327 ± 0.003 Å
• b: 15.377 ± 0.005 Å
• c: 35.421 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5080 ± 3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 8
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.2306
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.241
• Weighted residual factors for all reflections included in the refinement: 0.3152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No