Information card for entry 4104655

Structure parameters

• Formula: C12 H16 F6 N2 O6 S2
• Calculated formula: C12 H16 F6 N2 O6 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[N+]1(CCC[n+]2c1cccc2)(C)C
• Title of publication: Amidine Dications: Isolation and [Fe]-Hydrogenase-Related Hydrogenation
• Authors of publication: Michael J. Corr; Kirsty F. Gibson; 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: 9174 - 9175
• a: 8.2712 ± 0.0003 Å
• b: 22.5001 ± 0.0007 Å
• c: 10.3639 ± 0.0005 Å
• α: 90°
• β: 112.117 ± 0.005°
• γ: 90°
• Cell volume: 1786.83 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No