Information card for entry 4106249

Structure parameters

• Common name: [Ru(pynaph)(tpy)(H2O)](PF6)2.2(H2O)
• Formula: C28 H26 F12 N6 O3 P2 Ru
• Calculated formula: C28 H22 F12 N6 O3 P2 Ru
• SMILES: [Ru]123([OH2])([n]4c(ccc5cccnc45)c4[n]1cccc4)[n]1c(cccc1c1[n]3cccc1)c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O
• Title of publication: Stoichiometric Photoisomerization of Mononuclear Ruthenium(II) Monoaquo Complexes Controlling Redox Properties and Water Oxidation Catalysis
• Authors of publication: Hirosato Yamazaki; Tomoya Hakamata; Manabu Komi; Masayuki Yagi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8846 - 8849
• a: 8.7051 ± 0.0007 Å
• b: 21.177 ± 0.002 Å
• c: 37.004 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6821.6 ± 1 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.2816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.282
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No