Information card for entry 7039892

Structure parameters

• Formula: C31 H42 N6 O9 Ru
• Calculated formula: C31 H28 N6 O5 Ru
• SMILES: [Ru]12(OC(=O)c3[n]1c(ccc3)c1n2c2c(n1)cccc2)([n]1ccc(C)cc1)([n]1ccc(C)cc1)[n]1ccc(C)cc1.O.O.O
• Title of publication: Efficient molecular ruthenium catalysts containing anionic ligands for water oxidation.
• Authors of publication: Lu, Zhongkai; Gao, Yan; Chen, Hong; Liu, Zhao; Chen, Lifang; Sun, Licheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 46
• Pages of publication: 18459 - 18464
• a: 14.819 ± 0.002 Å
• b: 25.424 ± 0.003 Å
• c: 29.317 ± 0.005 Å
• α: 90°
• β: 99.017 ± 0.002°
• γ: 90°
• Cell volume: 10909 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No