Information card for entry 4515608

Structure parameters

• Formula: C34 H26 F6 N6 O9 P Ru2
• Calculated formula: C34 H26 F6 N6 O9 P Ru2
• SMILES: [Ru]12(OC(=O)c3[n]2c(C(=O)O1)ccc3)(O[Ru]12(OC(=O)c3[n]2c(ccc3)C(=O)O1)([n]1ccccc1)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Water Oxidation Initiated by In Situ Dimerization of the Molecular Ru(pdc) Catalyst
• Authors of publication: Daniel, Quentin; Duan, Lele; Timmer, Brian J. J.; Chen, Hong; Luo, Xiaodan; Ambre, Ram; Wang, Ying; Zhang, Biaobiao; Zhang, Peili; Wang, Lei; Li, Fusheng; Sun, Junliang; Ahlquist, Mårten; Sun, Licheng
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4375
• a: 13.8587 ± 0.0008 Å
• b: 23.8714 ± 0.0012 Å
• c: 12.5805 ± 0.0009 Å
• α: 90°
• β: 115.201 ± 0.008°
• γ: 90°
• Cell volume: 3765.8 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No