Information card for entry 1565262

Structure parameters

• Chemical name: [Ru(Fc-tpy)(bpy)Cl](PF6)
• Formula: C35 H27 Cl F6 Fe N5 P Ru
• Calculated formula: C35 H27 Cl F6 Fe N5 P Ru
• SMILES: [Ru]123(Cl)([n]4c(cccc4)c4[n]1c(cc([c]15[cH]6[cH]7[cH]8[cH]1[Fe]19%10%115678[cH]5[cH]%10[cH]9[cH]1[cH]%115)c4)c1[n]2cccc1)[n]1c(c2[n]3cccc2)cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Catalytic water oxidation by a single site [Ru(Fc-tpy)(bpy)OH2]2+ complex and it’s mechanistic study
• Authors of publication: Vatsa, Aditi; Padhi, Sumanta Kumar
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 504
• Pages of publication: 119444
• a: 10.3905 ± 0.0007 Å
• b: 13.663 ± 0.0009 Å
• c: 14.4405 ± 0.0008 Å
• α: 76.772 ± 0.005°
• β: 85.757 ± 0.005°
• γ: 77.233 ± 0.006°
• Cell volume: 1945.7 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9278
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No