Information card for entry 4340121

Structure parameters

• Chemical name: trpy_MeCN2_Cl_PF6
• Formula: C21 H20 Cl F6 N6 P Ru
• Calculated formula: C21 H20 Cl F6 N6 P Ru
• SMILES: [Ru]12(Cl)([n]3c(cccc3)c3[n]1c(ccc3)c1[n]2cccc1)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
• 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: 14.882 ± 0.002 Å
• b: 11.7261 ± 0.0016 Å
• c: 15.094 ± 0.002 Å
• α: 90°
• β: 108.89 ± 0.003°
• γ: 90°
• Cell volume: 2492.2 ± 0.6 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: 0.0343
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No