Information card for entry 7041495

Structure parameters

• Formula: C40 H47 N4 O6 Ru
• Calculated formula: C40 H47 N4 O6 Ru
• SMILES: C1(=O)c2cc(cc3c2n2c4c(C(=O)O[Ru]2([n]2ccc(cc2)C)([n]2ccc(cc2)C)([n]2ccc(cc2)C)O1)cc(cc34)C(C)(C)C)C(C)(C)C.O.O
• Title of publication: Water oxidation catalyzed by a charge-neutral mononuclear ruthenium(iii) complex.
• Authors of publication: Lu, Zhongkai; Gao, Yan; Chen, Hu; Liu, Zhao; Sun, Licheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1304 - 1310
• a: 9.758 ± 0.003 Å
• b: 18.451 ± 0.005 Å
• c: 42.443 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7642 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1888
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No