Information card for entry 4105168

Structure parameters

• Formula: C46 H36 Cl4 N10 O14 Ru2
• Calculated formula: C46 H36 Cl4 N10 O14 Ru2
• SMILES: [Ru]1234([n]5ccccc5c5[n]1c(ccc5)c1[n]2cccc1)[Cl][Ru]125([n]6ccccc6c6[n]1c(ccc6)c1[n]2cccc1)[N]1[N]4=C(c2[n]3cccc2)C(C=1c1[n]5cccc1)=O.O=C(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 12.973 ± 0.005 Å
• b: 16.288 ± 0.006 Å
• c: 25.794 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5450 ± 4 ų
• Cell temperature: 573 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No