Information card for entry 4340118

Structure parameters

• Chemical name: trans_Ru_trpy_Pqn_MeCN_PF6
• Formula: C39 H32 Cl2 F12 N5 P3 Ru
• Calculated formula: C39 H32 Cl2 F12 N5 P3 Ru
• SMILES: [Ru]123([P](c4c5[n]1cccc5ccc4)(c1ccccc1)c1ccccc1)([n]1c(cccc1)c1[n]2c(c2cccc[n]32)ccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Electrochemical Behavior of Phosphine-Substituted Ruthenium(II) Polypyridine Complexes with a Single Labile Ligand.
• Authors of publication: Nakamura, Go; Okamura, Masaya; Yoshida, Masaki; Suzuki, Takayoshi; Takagi, Hideo D.; Kondo, Mio; Masaoka, Shigeyuki
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7214 - 7226
• a: 8.9011 ± 0.0015 Å
• b: 12.595 ± 0.002 Å
• c: 38.632 ± 0.007 Å
• α: 90°
• β: 90.336 ± 0.003°
• γ: 90°
• Cell volume: 4330.9 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No