Information card for entry 4316465

Structure parameters

• Formula: C16 H20 F6 N4 O6 S3
• Calculated formula: C16 H20 F6 N4 O6 S3
• SMILES: c1cc(cc[n+]1S[n+]1ccc(cc1)N(C)C)N(C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Synthesis and Reactivity of Sulfur(II) Dications Stabilized Using Monodentate Ligands
• Authors of publication: Caleb D. Martin; Paul J. Ragogna
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8164 - 8172
• a: 20.142 ± 0.004 Å
• b: 10.009 ± 0.002 Å
• c: 11.392 ± 0.002 Å
• α: 90°
• β: 90.17 ± 0.03°
• γ: 90°
• Cell volume: 2296.6 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No