Information card for entry 4340122

Structure parameters

• Chemical name: trans_Ru_trpy_Pqn_H2O_PF6
• Formula: C42 H41 F12 N4 O3 P3 Ru
• Calculated formula: C42 H39 F12 N4 O3 P3 Ru
• SMILES: [Ru]123([P](c4ccccc4)(c4ccccc4)c4c5[n]1cccc5ccc4)([OH2])[n]1c(cccc1c1[n]3cccc1)c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C
• 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: 8.963 ± 0.002 Å
• b: 12.895 ± 0.004 Å
• c: 19.927 ± 0.006 Å
• α: 102.043 ± 0.004°
• β: 90.214 ± 0.004°
• γ: 90.759 ± 0.004°
• Cell volume: 2252.2 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No