Information card for entry 1566538

Structure parameters

• Formula: C36 H35 B F4 N2 O Ru2
• Calculated formula: C36 H35 B F4 N2 O Ru2
• SMILES: [Ru]123456([Ru]789%10%11%12([N]1(C)[CH]8=[CH]9[N]27C)([CH]1=[CH]%10c2c([CH]%11=[CH]%12c7c1cccc7)cccc2)[H]6)([OH2])[CH]1=[CH]3c2c([CH]4=[CH]5c3c1cccc3)cccc2.[B](F)(F)(F)[F-]
• Title of publication: Remarkable Stability of a Molecular Ruthenium Complex in PEM Water Electrolysis
• Authors of publication: Bellini, Marco; Bösken, Jonas; Bartoli, Francesco; Miller, Hamish; Thöny, Debora; Poggini, Lorenzo; Wörle, Michael; Oberhauser, Werner; Gamboa-Carballo, Juan José; Lavacchi, Alessandro; Krumeich, Frank; Grützmacher, Hansjörg; Vizza, Francesco
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.5469 ± 0.0001 Å
• b: 10.1082 ± 0.0002 Å
• c: 17.4002 ± 0.0003 Å
• α: 78.96 ± 0.001°
• β: 76.819 ± 0.001°
• γ: 85.773 ± 0.001°
• Cell volume: 1603.87 ± 0.05 ų
• Cell temperature: 100.01 ± 0.11 K
• Ambient diffraction temperature: 100.01 ± 0.11 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: 0.0465
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No