Information card for entry 4104656

Structure parameters

• Formula: C11 H15 F6 N3 O6 S2
• Calculated formula: C11 H15 F6 N3 O6 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[N+]1(CCC[n+]2c1nccc2)(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: 9.3365 ± 0.0008 Å
• b: 14.1848 ± 0.0012 Å
• c: 13.2684 ± 0.001 Å
• α: 90°
• β: 95.355 ± 0.008°
• γ: 90°
• Cell volume: 1749.5 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No