Information card for entry 4069167

Structure parameters

• Formula: C52 H59 Co F12 N2 O P4 Ru
• Calculated formula: C46 H46 Co F12 N P4 Ru
• SMILES: [Ru]12345([N]#CC)([P]([c]67[cH]8[Co]9%10%11%12%13%146([cH]7[cH]9[c]8%10)[c]6([P]1(c1ccccc1)c1ccccc1)[cH]%11[cH]%12[cH]%13[cH]%146)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, Electrochemistry, and Reactivity of Half-Sandwich Ruthenium Complexes Bearing Metallocene-Based Bisphosphines
• Authors of publication: Shaw, Anthony P.; Norton, Jack R.; Buccella, Daniela; Sites, Lauren A.; Kleinbach, Shannon S.; Jarem, Daniel A.; Bocage, Katherine M.; Nataro, Chip
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3804
• a: 19.345 ± 0.0018 Å
• b: 13.5915 ± 0.0012 Å
• c: 22.247 ± 0.002 Å
• α: 90°
• β: 114.837 ± 0.001°
• γ: 90°
• Cell volume: 5308.3 ± 0.8 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1521
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No