Information card for entry 4338554

Structure parameters

• Formula: C34 H56 Cl2 F12 N2 P2 Ru2 S8
• Calculated formula: C34 H56 Cl2 F12 N2 P2 Ru2 S8
• SMILES: [n]1([Ru]234(Cl)[S]5CCC[S]3CCC[S]2CCC[S]4CCC5)ccc(cc1)c1cc[n]([Ru]234(Cl)[S]5CCC[S]3CCC[S]2CCC[S]4CCC5)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mixed Valence Creutz‒Taube Ion Analogues Incorporating Thiacrowns: Synthesis, Structure, Physical Properties, and Computational Studies
• Authors of publication: Adams, Harry; Costa, Paulo J.; Newell, Mike; Vickers, Steven J.; Ward, Michael D.; Félix, Vítor; Thomas, Jim A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5584 - 5584
• a: 13.462 ± 0.005 Å
• b: 15.37 ± 0.006 Å
• c: 13.872 ± 0.005 Å
• α: 90°
• β: 106.077 ± 0.006°
• γ: 90°
• Cell volume: 2758 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.1164
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.2771
• Weighted residual factors for all reflections included in the refinement: 0.2823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No