Information card for entry 4342358

Structure parameters

• Formula: C9 H24 F9 N5 O11.5 Ru S3
• Calculated formula: C9 H19 F9 N5 O11.5 Ru S3
• SMILES: [Ru]([OH2])([NH3])([NH3])([NH3])([NH3])[n]1ccc(cc1)C.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
• Title of publication: Secondary Coordination Sphere Effects in Ruthenium(III) Tetraammine Complexes: Role of the Coordinated Water Molecule.
• Authors of publication: Souza, Maykon L.; Castellano, Eduardo E.; Telser, Joshua; Franco, Douglas W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 2067 - 2080
• a: 15.8273 ± 0.0008 Å
• b: 14.4957 ± 0.0008 Å
• c: 23.3262 ± 0.0013 Å
• α: 90°
• β: 93.853 ± 0.003°
• γ: 90°
• Cell volume: 5339.6 ± 0.5 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 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: 0.1069
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No