Information card for entry 4342360

Structure parameters

• Common name: Compound X
• Formula: C9 H24 F9 N6 O10 Ru S3
• Calculated formula: C9 H22 F9 N6 O10 Ru S3
• SMILES: [Ru]([n]1ccc(C)cc1)([NH3])([NH3])([NH3])([NH3])[NH3].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
• 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: 13.4901 ± 0.0004 Å
• b: 15.2385 ± 0.0005 Å
• c: 14.5227 ± 0.0003 Å
• α: 90°
• β: 115.082 ± 0.002°
• γ: 90°
• Cell volume: 2703.9 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0718
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.1927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No