Information card for entry 4327800

Structure parameters

• Formula: C49 H39 F18 N14 O2 P3 Ru2
• Calculated formula: C49 H39 F18 N14 O2 P3 Ru2
• SMILES: c1cccc2c3c(c4c5cccc[n]5[Ru]56([n]4n3[Ru]34([n]12)([n]1ccccc1c1cccc(c2cccc[n]42)[n]31)[N]#CC)([n]1ccccc1c1cccc(c2cccc[n]62)[n]51)[N]#CC)N(=O)=O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: Synthesis, Structure, and Electronic Properties of RuN6 Dinuclear Ru-Hbpp Complexes
• Authors of publication: Stephan Roeser; Mehmed Z. Ertem; Clyde Cady; Rainer Lomoth; Jordi Benet-Buchholz; Leif Hammarström; Biprajit Sarkar; Wolfgang Kaim; Christopher J. Cramer; Antoni Llobet
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 320 - 327
• a: 12.1496 ± 0.0007 Å
• b: 36.76 ± 0.003 Å
• c: 12.3522 ± 0.0006 Å
• α: 90°
• β: 99.699 ± 0.002°
• γ: 90°
• Cell volume: 5437.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0629
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No