Information card for entry 1566537

Structure parameters

• Chemical name: [Ru2(NCCH3)(u-H)(Me2dad)(dbcot)2]PF6
• Formula: C44 H45 F6 N6 P Ru2
• Calculated formula: C44 H45 F6 N6 P Ru2
• SMILES: [Ru]123456([H][Ru]789%10%11%121([N]2(C)[CH]8=[CH]9[N]37C)[CH]1=[CH]%10c2ccccc2[CH]%11=[CH]%12c2ccccc12)([N]#CC)[CH]1=[CH]4c2ccccc2[CH]5=[CH]6c2ccccc12.[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC
• 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: 12.6141 ± 0.0002 Å
• b: 12.2041 ± 0.0002 Å
• c: 27.463 ± 0.0005 Å
• α: 90°
• β: 98.846 ± 0.002°
• γ: 90°
• Cell volume: 4177.47 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No