Information card for entry 4334352

Structure parameters

• Formula: C28 H25 F14 N5 O2 P2 Ru
• Calculated formula: C28 H25 F14 N5 O2 P2 Ru
• SMILES: [Ru]123([n]4cc(F)ccc4c4[n]1cc(F)cc4)([OH2])[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1.O=C(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mononuclear Ruthenium-Water Oxidation Catalysts: Discerning between Electronic and Hydrogen-Bonding Effects
• Authors of publication: Somnath Maji; Isidoro López; Fernando Bozoglian; J. Benet-Buchholz; Antoni Llobet
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3591 - 3593
• a: 8.7675 ± 0.0005 Å
• b: 10.2895 ± 0.0006 Å
• c: 19.803 ± 0.0012 Å
• α: 93.861 ± 0.002°
• β: 100.183 ± 0.003°
• γ: 109.94 ± 0.002°
• Cell volume: 1637.14 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No