Information card for entry 7055548

Structure parameters

• Formula: C31.5 H27 Cl F6 N8.5 O0.5 P Ru
• Calculated formula: C31.5 H27 Cl F6 N8.5 O0.5 P Ru
• SMILES: [Ru]123(Cl)([n]4c(nc(nc4c4[n]2cccc4)c2ncccc2)c2[n]1cccc2)[n]1ccc(C)cc1c1[n]3ccc(C)c1.[P](F)(F)(F)(F)(F)[F-].O=CN(C)C
• Title of publication: Electrocatalytic reduction of CO2to CO by a mononuclear ruthenium(ii) complex
• Authors of publication: Hadadzadeh, Hassan; Farrokhpour, Hossein; Simpson, Jim; Shakeri, Jamaladin; Daryanavard, Marzieh; Shokrollahi, Marzieh
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 6347
• a: 15.481 ± 0.0006 Å
• b: 16.085 ± 0.0005 Å
• c: 16.886 ± 0.0004 Å
• α: 84.904 ± 0.002°
• β: 68.132 ± 0.003°
• γ: 68.142 ± 0.003°
• Cell volume: 3615.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0753
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No