Information card for entry 4342806

Structure parameters

• Formula: C25 H25 F6 N5 O3 P Ru
• Calculated formula: C25 H25 F6 N5 O3 P Ru
• SMILES: [Ru]12(NC(=O)c3cccc(C(=O)O2)[n]13)([n]1ccc(cc1)C)([n]1ccc(C)cc1)[n]1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Catalytic water oxidation by a molecular ruthenium complex: unexpected generation of a single-site water oxidation catalyst.
• Authors of publication: Rabten, Wangchuk; Kärkäs, Markus D; Åkermark, Torbjörn; Chen, Hong; Liao, Rong-Zhen; Tinnis, Fredrik; Sun, Junliang; Siegbahn, Per E. M.; Andersson, Pher G.; Åkermark, Björn
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 4611 - 4620
• a: 26.2206 ± 0.0008 Å
• b: 13.6043 ± 0.0005 Å
• c: 16.1759 ± 0.0006 Å
• α: 90°
• β: 98.166 ± 0.003°
• γ: 90°
• Cell volume: 5711.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No