Information card for entry 4105457

Structure parameters

• Formula: C12 H18 F6 N2 O7 S2
• Calculated formula: C12 H18 F6 N2 O7 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.Oc1[n+](cccc1)CCC[NH+](C)C
• Title of publication: Amidine Dications as Superelectrophiles
• Authors of publication: Michael J. Corr; Mark D. Roydhouse; Kirsty F. Gibson; Sheng-ze Zhou; Alan R. Kennedy; John A. Murphy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17980 - 17985
• a: 8.3711 ± 0.0008 Å
• b: 10.574 ± 0.001 Å
• c: 12.9188 ± 0.0013 Å
• α: 66.405 ± 0.009°
• β: 71.879 ± 0.009°
• γ: 85.019 ± 0.008°
• Cell volume: 995.01 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No