Information card for entry 4302401

Structure parameters

• Formula: C34 H64 Cl2 F12 N2 O2 P2 Ru2 S8
• Calculated formula: C34 H64 Cl2 F12 N2 O2 P2 Ru2 S8
• SMILES: [n]1([Ru]234(Cl)[S]5CCC[S]4CCC[S]2CCC[S]3CCC5)cc[n]([Ru]234(Cl)[S]5CCC[S]4CCC[S]2CCC[S]3CCC5)cc1.[P](F)(F)(F)(F)(F)[F-].C(=O)(C)C.[P](F)(F)(F)(F)(F)[F-].C(=O)(C)C
• 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: 8.2586 ± 0.0018 Å
• b: 12.501 ± 0.003 Å
• c: 12.918 ± 0.003 Å
• α: 86.975 ± 0.004°
• β: 85.467 ± 0.004°
• γ: 74.051 ± 0.004°
• Cell volume: 1277.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338556
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No