Information card for entry 7022756

Structure parameters

• Formula: C9 H21 F9 N6 O17 Re Ru S3
• Calculated formula: C9 H21 F9 N6 O17 Re Ru S3
• SMILES: [Re](C#[N][Ru]([NH3])([NH3])([NH3])([NH3])[NH3])(C#[O])(C#[O])(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O.O
• Title of publication: Solvent and metal dependent (1)H NMR hyperfine shifts in paramagnetic pentaamminemetal cyanide-bridged mixed-valence complexes.
• Authors of publication: Laidlaw, William Michael; Thompson, Amber L.; Denning, Robert Gordon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 4695 - 4703
• a: 8.1564 ± 0.0002 Å
• b: 14.5998 ± 0.0003 Å
• c: 26.839 ± 0.0005 Å
• α: 90°
• β: 92.2195 ± 0.0008°
• γ: 90°
• Cell volume: 3193.64 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.0749
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.0395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No