Information card for entry 1566090

Structure parameters

• Formula: C21 H16 Cl N4 O5 P Ru
• Calculated formula: C21 H16 Cl N4 O5 P Ru
• SMILES: c1cccc2c3cccc4c5cccc[n]5[Ru]5(Cl)([n]12)([n]34)[n]1c(C(=O)O5)cc(cc1)P(=O)(O)O
• Title of publication: Electrochemical ruthenium-catalysed C–H activation in water through heterogenization of a molecular catalyst
• Authors of publication: Bühler, Jan; Zurflüh, Jonas; Siol, Sebastian; Blacque, Olivier; Sévery, Laurent; Tilley, S. David
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1512 - 1519
• a: 14.06525 ± 0.00017 Å
• b: 25.1567 ± 0.0004 Å
• c: 13.9309 ± 0.0002 Å
• α: 90°
• β: 100.051 ± 0.0014°
• γ: 90°
• Cell volume: 4853.59 ± 0.12 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0623
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No